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CHEMBRIDGE-ZINC00471262

 MMsINC code: MMs00626956
Type: Neutral
Formula: C20H27NO2
SMILES:   O(C(CC)C(=O)NC1C2CC3CC1CC(C2)C3)c1ccccc1
InChI:   InChI=1/C20H27NO2/c1-2-18(23-17-6-4-3-5-7-17)20(22)21-19-15-9-13-8-14(11-15)12-16(19)10-13/h3-7,13-16,18-19H,2,8-12H2,1H3,(H,21,22)/t13-,14+,15-,16+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.83785  SlogP: 3.7849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105795  Sterimol/B1: 2.56506  Sterimol/B2: 3.86809  Sterimol/B3: 4.08151
  Sterimol/B4: 6.50088  Sterimol/L: 15.8563 
 
 Surface and Volume Properties
  Accessible surface: 564.924  Positive charged surface: 391.443  Negative charged surface: 173.481  Volume: 320.125
  Hydrophobic surface: 513.125  Hydrophilic surface: 51.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.