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ASINEX-ZINC04714760

 MMsINC code: MMs00364388
Type: Ionized
Formula: C28H19N2O2-
SMILES:   O=C([O-])c1ccc(cc1)-c1[nH]c(c(n1)-c1ccccc1)-c1ccc(cc1)-c1ccc
cc1
InChI:   InChI=1/C28H20N2O2/c31-28(32)24-17-15-23(16-18-24)27-29-25(21-9-5-2-6-10-21)26(30-27)22-13-11-20(12-14-22)19-7-3-1-4-8-19/h1-18H,(H,29,30)(H,31,32)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.472 g/mol  logS: -10.1214  SlogP: 5.4412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228709  Sterimol/B1: 2.95594  Sterimol/B2: 3.44816  Sterimol/B3: 3.75023
  Sterimol/B4: 9.92008  Sterimol/L: 21.0705 
 
 Surface and Volume Properties
  Accessible surface: 716.091  Positive charged surface: 366.939  Negative charged surface: 343.747  Volume: 409.625
  Hydrophobic surface: 608.826  Hydrophilic surface: 107.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00364387
ASINEX-ZINC04714760