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COMGENEX-ZINC06677343

 MMsINC code: MMs01179788
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.9 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: 0.201187  Sterimol/B1: 1.969  Sterimol/B2: 3.93738  Sterimol/B3: 5.41665
  Sterimol/B4: 8.74806  Sterimol/L: 17.089 
 
 Surface and Volume Properties
  Accessible surface: 634.368  Positive charged surface: 372.387  Negative charged surface: 257.421  Volume: 385.125
  Hydrophobic surface: 586.119  Hydrophilic surface: 48.249
 
 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.