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CHEMBRIDGE-ZINC02748502

 MMsINC code: MMs00715047
Type: Neutral
Formula: C25H34N2O2
SMILES:   O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)C(CC)CC)cc1)C(CC)CC
InChI:   InChI=1/C25H34N2O2/c1-5-20(6-2)24(28)26-22-13-9-18(10-14-22)17-19-11-15-23(16-12-19)27-25(29)21(7-3)8-4/h9-16,20-21H,5-8,17H2,1-4H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.559 g/mol  logS: -6.78812  SlogP: 6.02677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818775  Sterimol/B1: 2.15184  Sterimol/B2: 3.49947  Sterimol/B3: 5.14757
  Sterimol/B4: 8.76543  Sterimol/L: 20.0271 
 
 Surface and Volume Properties
  Accessible surface: 733.45  Positive charged surface: 491.346  Negative charged surface: 242.104  Volume: 421.625
  Hydrophobic surface: 591.699  Hydrophilic surface: 141.751
 
 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.