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COMGENEX-ZINC00748182

 MMsINC code: MMs01127335
Type: Neutral
Formula: C25H31N3O2
SMILES:   O=C(NCc1ccccc1)c1cc(NC(=O)C2CCCCC2)ccc1N1CCCC1
InChI:   InChI=1/C25H31N3O2/c29-24(20-11-5-2-6-12-20)27-21-13-14-23(28-15-7-8-16-28)22(17-21)25(30)26-18-19-9-3-1-4-10-19/h1,3-4,9-10,13-14,17,20H,2,5-8,11-12,15-16,18H2,(H,26,30)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.542 g/mol  logS: -5.83531  SlogP: 5.002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063348  Sterimol/B1: 2.50672  Sterimol/B2: 3.57787  Sterimol/B3: 3.71366
  Sterimol/B4: 13.5463  Sterimol/L: 16.4448 
 
 Surface and Volume Properties
  Accessible surface: 736.889  Positive charged surface: 524.157  Negative charged surface: 212.732  Volume: 415
  Hydrophobic surface: 655.625  Hydrophilic surface: 81.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.