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CHEMBRIDGE-ZINC01839842

 MMsINC code: MMs00699058
Type: Neutral
Formula: C21H29NO2
SMILES:   O(CCCC)c1cc(ccc1)C(=O)NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-2-3-7-24-19-6-4-5-16(13-19)21(23)22-20-17-9-14-8-15(11-17)12-18(20)10-14/h4-6,13-15,17-18,20H,2-3,7-12H2,1H3,(H,22,23)/t14-,15+,17-,18+,20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2183 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.32663  SlogP: 4.42  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371581  Sterimol/B1: 3.36405  Sterimol/B2: 3.89566  Sterimol/B3: 3.92148
  Sterimol/B4: 5.59574  Sterimol/L: 19.8623 
 
 Surface and Volume Properties
  Accessible surface: 611.996  Positive charged surface: 445.915  Negative charged surface: 166.081  Volume: 339.875
  Hydrophobic surface: 551.77  Hydrophilic surface: 60.226
 
 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.