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CHEMBRIDGE-ZINC00470557

 MMsINC code: MMs00626684
Type: Neutral
Formula: C21H29NO2
SMILES:   O(C(CC)C)c1ccc(cc1)C(=O)NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C21H29NO2/c1-3-13(2)24-19-6-4-16(5-7-19)21(23)22-20-17-9-14-8-15(11-17)12-18(20)10-14/h4-7,13-15,17-18,20H,3,8-12H2,1-2H3,(H,22,23)/t13-,14-,15+,17-,18+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -5.13862  SlogP: 4.4184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653941  Sterimol/B1: 2.42476  Sterimol/B2: 4.44684  Sterimol/B3: 4.56993
  Sterimol/B4: 5.3586  Sterimol/L: 17.7354 
 
 Surface and Volume Properties
  Accessible surface: 599.637  Positive charged surface: 427.759  Negative charged surface: 171.877  Volume: 340.625
  Hydrophobic surface: 523.557  Hydrophilic surface: 76.08
 
 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.