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PUBCHEM-ZINC06593406

 MMsINC code: MMs03811910
Type: Neutral
Formula: C20H27NO2
SMILES:   O(CCC)c1ccc(cc1)C(=O)NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C20H27NO2/c1-2-7-23-18-5-3-15(4-6-18)20(22)21-19-16-9-13-8-14(11-16)12-17(19)10-13/h3-6,13-14,16-17,19H,2,7-12H2,1H3,(H,21,22)/t13-,14+,16-,17+,19-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.441 g/mol  logS: -4.81141  SlogP: 4.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489903  Sterimol/B1: 2.34945  Sterimol/B2: 3.87968  Sterimol/B3: 4.00101
  Sterimol/B4: 6.82293  Sterimol/L: 18.2203 
 
 Surface and Volume Properties
  Accessible surface: 580.3  Positive charged surface: 419.421  Negative charged surface: 160.879  Volume: 322.125
  Hydrophobic surface: 520.049  Hydrophilic surface: 60.251
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.