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ASINEX-ZINC00376677

 MMsINC code: MMs00126268
Type: Neutral
Formula: C19H14N2O
SMILES:   Oc1c2c(ccc1-c1n[nH]c(c1)-c1ccccc1)cccc2
InChI:   InChI=1/C19H14N2O/c22-19-15-9-5-4-6-13(15)10-11-16(19)18-12-17(20-21-18)14-7-2-1-3-8-14/h1-12,22H,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.334 g/mol  logS: -6.12721  SlogP: 4.6025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000986757  Sterimol/B1: 2.11826  Sterimol/B2: 2.17053  Sterimol/B3: 3.77647
  Sterimol/B4: 4.65584  Sterimol/L: 17.7052 
 
 Surface and Volume Properties
  Accessible surface: 527.266  Positive charged surface: 275.529  Negative charged surface: 241.346  Volume: 280.125
  Hydrophobic surface: 436.413  Hydrophilic surface: 90.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.