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ASINEX-ZINC00914560

 MMsINC code: MMs00217614
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1cccnc1
InChI:   InChI=1/C24H21N3O4/c1-15-11-18(31-2)7-8-19(15)22(28)20-21(17-6-4-10-26-13-17)27(24(30)23(20)29)14-16-5-3-9-25-12-16/h3-13,21,29H,14H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.63852  SlogP: 3.93402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.270017  Sterimol/B1: 3.02697  Sterimol/B2: 3.20711  Sterimol/B3: 7.00164
  Sterimol/B4: 7.12303  Sterimol/L: 15.6201 
 
 Surface and Volume Properties
  Accessible surface: 625.745  Positive charged surface: 427.2  Negative charged surface: 198.545  Volume: 392.625
  Hydrophobic surface: 476.352  Hydrophilic surface: 149.393
 
 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


MMs00217616
ASINEX-ZINC00914560


MMs00217617
ASINEX-ZINC00914560


MMs00217615
ASINEX-ZINC00914560