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CHEMDIV-ZINC00427579

 MMsINC code: MMs00852371
Type: Neutral
Formula: C21H19N3O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CC(=C2)C)c1Nc1ccc(cc1)C
InChI:   InChI=1/C21H19N3O/c1-14-3-7-17(8-4-14)22-21-20(16-5-9-18(25)10-6-16)23-19-13-15(2)11-12-24(19)21/h3-13,22,25H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.403 g/mol  logS: -5.38485  SlogP: 5.19532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962612  Sterimol/B1: 2.2299  Sterimol/B2: 2.5218  Sterimol/B3: 4.88215
  Sterimol/B4: 11.9869  Sterimol/L: 15.0819 
 
 Surface and Volume Properties
  Accessible surface: 600.399  Positive charged surface: 354.115  Negative charged surface: 246.284  Volume: 329.875
  Hydrophobic surface: 519.995  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.