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CHEMDIV-ZINC04970075

MMsINC code: MMs00975566

Type: Neutral
Formula: C24H19N3O
SMILES:   O(C)c1ccccc1-n1nc(c2c1c1cc(ccc1nc2)C)-c1ccccc1
InChI:   InChI=1/C24H19N3O/c1-16-12-13-20-18(14-16)24-19(15-25-20)23(17-8-4-3-5-9-17)26-27(24)21-10-6-7-11-22(21)28-2/h3-15H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=136.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.436 g/mol  logS: -6.89349  SlogP: 5.55772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128061  Sterimol/B1: 4.48087  Sterimol/B2: 4.73004  Sterimol/B3: 5.04711
  Sterimol/B4: 7.30635  Sterimol/L: 15.8273 
 
 Surface and Volume Properties
  Accessible surface: 622.431  Positive charged surface: 387.244  Negative charged surface: 226.215  Volume: 360.75
  Hydrophobic surface: 583.27  Hydrophilic surface: 39.161
 
 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.