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COMGENEX-ZINC04780353

 MMsINC code: MMs01159506
Type: Neutral
Formula: C25H27N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)CCC)cc1)c1cc2c(cc1)cccc2
InChI:   InChI=1/C25H27N3O2/c1-2-5-24(29)26-22-10-12-23(13-11-22)27-14-16-28(17-15-27)25(30)21-9-8-19-6-3-4-7-20(19)18-21/h3-4,6-13,18H,2,5,14-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.51 g/mol  logS: -6.09993  SlogP: 4.5408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040105  Sterimol/B1: 3.7804  Sterimol/B2: 3.8714  Sterimol/B3: 4.08989
  Sterimol/B4: 7.10307  Sterimol/L: 21.3112 
 
 Surface and Volume Properties
  Accessible surface: 716.891  Positive charged surface: 462.186  Negative charged surface: 243.289  Volume: 399.875
  Hydrophobic surface: 604.306  Hydrophilic surface: 112.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.