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COMGENEX-ZINC06677342

 MMsINC code: MMs01179787
Type: Neutral
Formula: C25H24N2O2
SMILES:   o1cccc1CN(C(=O)c1nc2c(cc1)cccc2)C(CCc1ccccc1)C
InChI:   InChI=1/C25H24N2O2/c1-19(13-14-20-8-3-2-4-9-20)27(18-22-11-7-17-29-22)25(28)24-16-15-21-10-5-6-12-23(21)26-24/h2-12,15-17,19H,13-14,18H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.479 g/mol  logS: -6.0443  SlogP: 5.75787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156534  Sterimol/B1: 3.6577  Sterimol/B2: 3.70957  Sterimol/B3: 5.46412
  Sterimol/B4: 7.56947  Sterimol/L: 17.113 
 
 Surface and Volume Properties
  Accessible surface: 643.82  Positive charged surface: 353.426  Negative charged surface: 285.648  Volume: 387.25
  Hydrophobic surface: 589.668  Hydrophilic surface: 54.152
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.