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CHEMDIV-ZINC04969928

MMsINC code: MMs00975495

Type: Neutral
Formula: C25H21N3O
SMILES:   O(C)c1cc2c3n(nc(c3cnc2cc1)-c1ccccc1)-c1cc(C)c(cc1)C
InChI:   InChI=1/C25H21N3O/c1-16-9-10-19(13-17(16)2)28-25-21-14-20(29-3)11-12-23(21)26-15-22(25)24(27-28)18-7-5-4-6-8-18/h4-15H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=154.121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.463 g/mol  logS: -7.36741  SlogP: 5.86614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497036  Sterimol/B1: 2.87942  Sterimol/B2: 3.2066  Sterimol/B3: 4.3922
  Sterimol/B4: 10.1501  Sterimol/L: 16.7443 
 
 Surface and Volume Properties
  Accessible surface: 651.434  Positive charged surface: 403.02  Negative charged surface: 237.381  Volume: 376.625
  Hydrophobic surface: 605.892  Hydrophilic surface: 45.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.