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ASINEX-ZINC05045380

 MMsINC code: MMs00440248
Type: Neutral
Formula: C22H25N3O4
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C22H25N3O4/c1-24(2)12-5-13-25-19(15-8-10-23-11-9-15)18(21(27)22(25)28)20(26)16-6-4-7-17(14-16)29-3/h4,6-11,14,19,27H,5,12-13H2,1-3H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.6121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.459 g/mol  logS: -2.7545  SlogP: 2.7157  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0963307  Sterimol/B1: 3.18475  Sterimol/B2: 5.3807  Sterimol/B3: 5.46545
  Sterimol/B4: 5.50938  Sterimol/L: 19.2649 
 
 Surface and Volume Properties
  Accessible surface: 659.093  Positive charged surface: 495.061  Negative charged surface: 164.032  Volume: 385.375
  Hydrophobic surface: 523.892  Hydrophilic surface: 135.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00440252
ASINEX-ZINC05045380


MMs00440254
ASINEX-ZINC05045380


MMs00440255
ASINEX-ZINC05045380


MMs00440253
ASINEX-ZINC05045380


MMs00440251
ASINEX-ZINC05045380


MMs00440250
ASINEX-ZINC05045380


MMs00440249
ASINEX-ZINC05045380