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COMGENEX-ZINC04630723

 MMsINC code: MMs01152826
Type: Neutral
Formula: C25H33N3O2
SMILES:   O=C(N1CCN(CC1)c1ccc(NC(=O)CCCCCC)cc1)c1ccccc1C
InChI:   InChI=1/C25H33N3O2/c1-3-4-5-6-11-24(29)26-21-12-14-22(15-13-21)27-16-18-28(19-17-27)25(30)23-10-8-7-9-20(23)2/h7-10,12-15H,3-6,11,16-19H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.558 g/mol  logS: -6.24163  SlogP: 4.86632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325786  Sterimol/B1: 3.8625  Sterimol/B2: 3.87986  Sterimol/B3: 4.78661
  Sterimol/B4: 6.00894  Sterimol/L: 23.902 
 
 Surface and Volume Properties
  Accessible surface: 761.238  Positive charged surface: 536.597  Negative charged surface: 224.641  Volume: 423.75
  Hydrophobic surface: 657.814  Hydrophilic surface: 103.424
 
 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.