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PUBCHEM-ZINC06266799

 MMsINC code: MMs03648044
Type: Neutral
Formula: C22H29NO2
SMILES:   O(CCC#N)C1CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C22H29NO2/c1-22-11-10-18-17-7-5-16(24-2)14-15(17)4-6-19(18)20(22)8-9-21(22)25-13-3-12-23/h5,7,14,18-21H,3-4,6,8-11,13H2,1-2H3/t18-,19-,20-,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.479 g/mol  logS: -5.23519  SlogP: 4.85015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724851  Sterimol/B1: 1.969  Sterimol/B2: 4.57635  Sterimol/B3: 4.64081
  Sterimol/B4: 5.79085  Sterimol/L: 19.8831 
 
 Surface and Volume Properties
  Accessible surface: 607.552  Positive charged surface: 453.544  Negative charged surface: 154.008  Volume: 352.75
  Hydrophobic surface: 496.914  Hydrophilic surface: 110.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.