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CHEMDIV-ZINC03911613

 MMsINC code: MMs00920999
Type: Neutral
Formula: C20H17N3O
SMILES:   Oc1ccccc1-c1nc2n(C=CC=C2)c1Nc1ccc(cc1)C
InChI:   InChI=1/C20H17N3O/c1-14-9-11-15(12-10-14)21-20-19(16-6-2-3-7-17(16)24)22-18-8-4-5-13-23(18)20/h2-13,21,24H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.311 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: 0.166507  Sterimol/B1: 2.51566  Sterimol/B2: 5.26427  Sterimol/B3: 6.28666
  Sterimol/B4: 7.46426  Sterimol/L: 13.2738 
 
 Surface and Volume Properties
  Accessible surface: 566.783  Positive charged surface: 329.978  Negative charged surface: 236.804  Volume: 311.875
  Hydrophobic surface: 505.549  Hydrophilic surface: 61.234
 
 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.