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ENAMINE-ZINC07158652

 MMsINC code: MMs01723615
Type: Neutral
Formula: C25H27NO3
SMILES:   O(Cc1ccccc1)c1ccc(OCC(=O)NC(CCc2ccccc2)C)cc1
InChI:   InChI=1/C25H27NO3/c1-20(12-13-21-8-4-2-5-9-21)26-25(27)19-29-24-16-14-23(15-17-24)28-18-22-10-6-3-7-11-22/h2-11,14-17,20H,12-13,18-19H2,1H3,(H,26,27)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.495 g/mol  logS: -5.78446  SlogP: 5.04827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280527  Sterimol/B1: 2.26038  Sterimol/B2: 2.49802  Sterimol/B3: 4.72167
  Sterimol/B4: 8.7791  Sterimol/L: 23.6024 
 
 Surface and Volume Properties
  Accessible surface: 758.016  Positive charged surface: 455.072  Negative charged surface: 302.944  Volume: 402.75
  Hydrophobic surface: 679.375  Hydrophilic surface: 78.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.