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NCID-ZINC01631554

 MMsINC code: MMs02276460
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)=124.468 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: 0.131125  Sterimol/B1: 2.77929  Sterimol/B2: 3.59232  Sterimol/B3: 4.31901
  Sterimol/B4: 7.17168  Sterimol/L: 14.3643 
 
 Surface and Volume Properties
  Accessible surface: 520.362  Positive charged surface: 325.541  Negative charged surface: 177.251  Volume: 280.125
  Hydrophobic surface: 407.457  Hydrophilic surface: 112.905
 
 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.