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ASINEX-ZINC04537091

 MMsINC code: MMs00349847
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(CC)c1cc(ccc1)C(=O)C=1C(N(CCCOC)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C22H24N2O5/c1-3-29-17-7-4-6-16(14-17)20(25)18-19(15-8-10-23-11-9-15)24(12-5-13-28-2)22(27)21(18)26/h4,6-11,14,19,26H,3,5,12-13H2,1-2H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -3.32646  SlogP: 3.1906  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0871806  Sterimol/B1: 4.40944  Sterimol/B2: 4.49098  Sterimol/B3: 4.60976
  Sterimol/B4: 6.60033  Sterimol/L: 20.2614 
 
 Surface and Volume Properties
  Accessible surface: 685.013  Positive charged surface: 495.367  Negative charged surface: 189.646  Volume: 379.25
  Hydrophobic surface: 522.506  Hydrophilic surface: 162.507
 
 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


MMs00349849
ASINEX-ZINC04537091


MMs00349848
ASINEX-ZINC04537091


MMs00349850
ASINEX-ZINC04537091