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CHEMBRIDGE-ZINC00954928

 MMsINC code: MMs00648294
Type: Neutral
Formula: C25H32N2O3
SMILES:   O(CC(=O)Nc1c(cccc1CC)CC)c1ccc(cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H32N2O3/c1-3-18-9-8-10-19(4-2)24(18)27-23(28)17-30-22-15-13-20(14-16-22)25(29)26-21-11-6-5-7-12-21/h8-10,13-16,21H,3-7,11-12,17H2,1-2H3,(H,26,29)(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -6.40034  SlogP: 4.89134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352826  Sterimol/B1: 2.39198  Sterimol/B2: 3.1935  Sterimol/B3: 4.82844
  Sterimol/B4: 9.07626  Sterimol/L: 22.4914 
 
 Surface and Volume Properties
  Accessible surface: 747.418  Positive charged surface: 498.743  Negative charged surface: 248.675  Volume: 420.875
  Hydrophobic surface: 633.686  Hydrophilic surface: 113.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.