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NIH-ZINC04195282

 MMsINC code: MMs02533205
Type: Neutral
Formula: C21H29NO2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)CC#N
InChI:   InChI=1/C21H29NO2/c1-19-8-5-15(23)13-14(19)3-4-16-17(19)6-9-20(2)18(16)7-10-21(20,24)11-12-22/h13,16-18,24H,3-11H2,1-2H3/t16-,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)=188.555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.468 g/mol  logS: -4.72336  SlogP: 4.16308  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.166885  Sterimol/B1: 2.16374  Sterimol/B2: 3.10537  Sterimol/B3: 5.32332
  Sterimol/B4: 5.79734  Sterimol/L: 15.5618 
 
 Surface and Volume Properties
  Accessible surface: 521.008  Positive charged surface: 346.771  Negative charged surface: 174.237  Volume: 327.125
  Hydrophobic surface: 358.746  Hydrophilic surface: 162.262
 
 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.