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ASINEX-ZINC04612962

 MMsINC code: MMs00356198
Type: Neutral
Formula: C26H19NO3
SMILES:   Oc1ccc(cc1)C1(N(C(=O)c2c1cccc2)c1ccccc1)c1ccc(O)cc1
InChI:   InChI=1/C26H19NO3/c28-21-14-10-18(11-15-21)26(19-12-16-22(29)17-13-19)24-9-5-4-8-23(24)25(30)27(26)20-6-2-1-3-7-20/h1-17,28-29H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=162.34 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -6.18318  SlogP: 5.3616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.727792  Sterimol/B1: 3.56286  Sterimol/B2: 3.9424  Sterimol/B3: 7.58187
  Sterimol/B4: 8.48712  Sterimol/L: 13.509 
 
 Surface and Volume Properties
  Accessible surface: 611.984  Positive charged surface: 341.94  Negative charged surface: 270.044  Volume: 372.625
  Hydrophobic surface: 478.504  Hydrophilic surface: 133.48
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.