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NCID-ZINC01631553

 MMsINC code: MMs02276459
Type: Neutral
Formula: C16H22N2O2
SMILES:   O(Cc1ccccc1)C1(C2N(C1=O)C(CN2)C(C)C)C
InChI:   InChI=1/C16H22N2O2/c1-11(2)13-9-17-14-16(3,15(19)18(13)14)20-10-12-7-5-4-6-8-12/h4-8,11,13-14,17H,9-10H2,1-3H3/t13-,14-,16+/m1/s1

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Potential Energy
Epot(MMFF94)=147.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -2.57097  SlogP: 2.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660472  Sterimol/B1: 2.73713  Sterimol/B2: 4.05073  Sterimol/B3: 4.32066
  Sterimol/B4: 4.38856  Sterimol/L: 15.89 
 
 Surface and Volume Properties
  Accessible surface: 514.889  Positive charged surface: 316.021  Negative charged surface: 178.771  Volume: 280.5
  Hydrophobic surface: 389.688  Hydrophilic surface: 125.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.