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NCID-ZINC04726319

 MMsINC code: MMs02398315
Type: Neutral
Formula: C21H33NO2
SMILES:   O=C1CCC2C3C(CCC12C)C1(C(CC(NC(=O)C)CC1)CC3)C
InChI:   InChI=1/C21H33NO2/c1-13(23)22-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(24)21(17,3)11-9-18(16)20/h14-18H,4-12H2,1-3H3,(H,22,23)/t14-,15+,16+,17-,18+,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.5 g/mol  logS: -4.92908  SlogP: 4.1029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.219269  Sterimol/B1: 1.96919  Sterimol/B2: 4.32598  Sterimol/B3: 4.52682
  Sterimol/B4: 7.53816  Sterimol/L: 14.4822 
 
 Surface and Volume Properties
  Accessible surface: 546.043  Positive charged surface: 380.356  Negative charged surface: 165.686  Volume: 342.125
  Hydrophobic surface: 438.194  Hydrophilic surface: 107.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.