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ASINEX-ZINC04245136

 MMsINC code: MMs00321484
Type: Neutral
Formula: C18H16N2O2
SMILES:   OC(=O)c1cc2C3C(CC=C3)C(Nc2cc1)c1ccncc1
InChI:   InChI=1/C18H16N2O2/c21-18(22)12-4-5-16-15(10-12)13-2-1-3-14(13)17(20-16)11-6-8-19-9-7-11/h1-2,4-10,13-14,17,20H,3H2,(H,21,22)/t13-,14+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.338 g/mol  logS: -2.33184  SlogP: 3.7018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174449  Sterimol/B1: 2.92501  Sterimol/B2: 3.33958  Sterimol/B3: 4.59727
  Sterimol/B4: 7.19491  Sterimol/L: 14.9442 
 
 Surface and Volume Properties
  Accessible surface: 502.738  Positive charged surface: 340.019  Negative charged surface: 162.718  Volume: 276.75
  Hydrophobic surface: 342.572  Hydrophilic surface: 160.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00321485
ASINEX-ZINC04245136