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ENAMINE-ZINC06553030

 MMsINC code: MMs01672812
Type: Neutral
Formula: C25H27NO4
SMILES:   O(CCOC(=O)c1c2CC(CCc2nc2c1cccc2)C)c1ccc(OCC)cc1
InChI:   InChI=1/C25H27NO4/c1-3-28-18-9-11-19(12-10-18)29-14-15-30-25(27)24-20-6-4-5-7-22(20)26-23-13-8-17(2)16-21(23)24/h4-7,9-12,17H,3,8,13-16H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.494 g/mol  logS: -6.18149  SlogP: 4.99404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0831113  Sterimol/B1: 2.7744  Sterimol/B2: 5.39185  Sterimol/B3: 6.10783
  Sterimol/B4: 7.95487  Sterimol/L: 19.2178 
 
 Surface and Volume Properties
  Accessible surface: 732.367  Positive charged surface: 487.365  Negative charged surface: 240.038  Volume: 403
  Hydrophobic surface: 633.281  Hydrophilic surface: 99.086
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.