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CHEMDIV-ZINC06917984

MMsINC code: MMs01062125

Type: Neutral
Formula: C24H21N3O
SMILES:   O=C(NC)c1cc2nc(c(nc2cc1)-c1cc(ccc1)C)-c1cc(ccc1)C
InChI:   InChI=1/C24H21N3O/c1-15-6-4-8-17(12-15)22-23(18-9-5-7-16(2)13-18)27-21-14-19(24(28)25-3)10-11-20(21)26-22/h4-14H,1-3H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=158.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.452 g/mol  logS: -6.56841  SlogP: 4.94024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252195  Sterimol/B1: 2.10489  Sterimol/B2: 2.725  Sterimol/B3: 3.52191
  Sterimol/B4: 11.7502  Sterimol/L: 17.2721 
 
 Surface and Volume Properties
  Accessible surface: 653.508  Positive charged surface: 411.523  Negative charged surface: 236.911  Volume: 365.875
  Hydrophobic surface: 564.158  Hydrophilic surface: 89.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.