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CHEMDIV-ZINC03911599

 MMsINC code: MMs00920986
Type: Neutral
Formula: C20H17N3O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CC=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H17N3O/c1-14-5-9-16(10-6-14)21-20-19(15-7-11-17(24)12-8-15)22-18-4-2-3-13-23(18)20/h2-13,21,24H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.376 g/mol  logS: -5.05445  SlogP: 4.80522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104755  Sterimol/B1: 2.61814  Sterimol/B2: 2.6292  Sterimol/B3: 4.90295
  Sterimol/B4: 10.0705  Sterimol/L: 14.189 
 
 Surface and Volume Properties
  Accessible surface: 574.196  Positive charged surface: 329.842  Negative charged surface: 244.354  Volume: 311.625
  Hydrophobic surface: 493.792  Hydrophilic surface: 80.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.