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COMGENEX-ZINC04753205

 MMsINC code: MMs01157720
Type: Neutral
Formula: C25H24N2O3
SMILES:   O1CC(=O)N(c2cc(ccc12)C)Cc1cc(ccc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C25H24N2O3/c1-18-10-11-23-22(14-18)27(24(28)17-30-23)16-20-8-5-9-21(15-20)25(29)26-13-12-19-6-3-2-4-7-19/h2-11,14-15H,12-13,16-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.478 g/mol  logS: -5.89752  SlogP: 4.15949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0717992  Sterimol/B1: 2.4841  Sterimol/B2: 2.49617  Sterimol/B3: 5.60354
  Sterimol/B4: 9.94257  Sterimol/L: 19.0007 
 
 Surface and Volume Properties
  Accessible surface: 695.075  Positive charged surface: 423.03  Negative charged surface: 272.045  Volume: 394.5
  Hydrophobic surface: 604.625  Hydrophilic surface: 90.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.