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ENAMINE-ZINC06508557

 MMsINC code: MMs01665027
Type: Neutral
Formula: C26H31NO2
SMILES:   O(Cc1ccccc1)c1ccccc1C(=O)NCCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C26H31NO2/c28-25(23-8-4-5-9-24(23)29-18-19-6-2-1-3-7-19)27-11-10-26-15-20-12-21(16-26)14-22(13-20)17-26/h1-9,20-22H,10-18H2,(H,27,28)/t20-,21+,22-,26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.539 g/mol  logS: -8.20913  SlogP: 5.8683  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587335  Sterimol/B1: 2.5621  Sterimol/B2: 3.62356  Sterimol/B3: 3.62642
  Sterimol/B4: 11.2396  Sterimol/L: 16.266 
 
 Surface and Volume Properties
  Accessible surface: 700.554  Positive charged surface: 479.111  Negative charged surface: 221.442  Volume: 398.25
  Hydrophobic surface: 660.224  Hydrophilic surface: 40.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.