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PUBCHEM-ZINC06170409

 MMsINC code: MMs03578716
Type: Neutral
Formula: C24H22N2O2
SMILES:   O(C)c1ccccc1C1N2C(C2c2ccccc2)C(=N1)c1ccc(OC)cc1
InChI:   InChI=1/C24H22N2O2/c1-27-18-14-12-16(13-15-18)21-23-22(17-8-4-3-5-9-17)26(23)24(25-21)19-10-6-7-11-20(19)28-2/h3-15,22-24H,1-2H3/t22-,23-,24-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.452 g/mol  logS: -5.49742  SlogP: 4.8218  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0953492  Sterimol/B1: 3.09027  Sterimol/B2: 4.7926  Sterimol/B3: 5.936
  Sterimol/B4: 8.26546  Sterimol/L: 15.8388 
 
 Surface and Volume Properties
  Accessible surface: 643.762  Positive charged surface: 430.04  Negative charged surface: 213.722  Volume: 370.875
  Hydrophobic surface: 616.166  Hydrophilic surface: 27.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.