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PUBCHEM-ZINC05764474

 MMsINC code: MMs03377990
Type: Neutral
Formula: C20H25NO2
SMILES:   O(C)c1cc2CCC3C4CC(C#N)C(O)C4(CCC3c2cc1)C
InChI:   InChI=1/C20H25NO2/c1-20-8-7-16-15-6-4-14(23-2)9-12(15)3-5-17(16)18(20)10-13(11-21)19(20)22/h4,6,9,13,16-19,22H,3,5,7-8,10H2,1-2H3/t13-,16+,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.425 g/mol  logS: -4.5628  SlogP: 3.66185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780976  Sterimol/B1: 2.0336  Sterimol/B2: 3.42037  Sterimol/B3: 5.58732
  Sterimol/B4: 5.74548  Sterimol/L: 16.7525 
 
 Surface and Volume Properties
  Accessible surface: 534.234  Positive charged surface: 377.432  Negative charged surface: 156.802  Volume: 316.5
  Hydrophobic surface: 400.427  Hydrophilic surface: 133.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.