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NCID-ZINC05103729

 MMsINC code: MMs02440083
Type: Neutral
Formula: C21H31NO2
SMILES:   OC1CC2CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C#N
InChI:   InChI=1/C21H31NO2/c1-13(23)17-5-6-19-16-4-3-14-11-15(24)7-9-20(14,2)18(16)8-10-21(17,19)12-22/h14-19,24H,3-11H2,1-2H3/t14-,15-,16-,17-,18+,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=176.314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.484 g/mol  logS: -4.99391  SlogP: 4.09888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250693  Sterimol/B1: 1.99185  Sterimol/B2: 3.18841  Sterimol/B3: 5.02726
  Sterimol/B4: 7.63652  Sterimol/L: 13.9632 
 
 Surface and Volume Properties
  Accessible surface: 514.846  Positive charged surface: 352.905  Negative charged surface: 161.941  Volume: 333
  Hydrophobic surface: 377.912  Hydrophilic surface: 136.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.