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CHEMDIV-ZINC06837154

 MMsINC code: MMs01045222
Type: Neutral
Formula: C16H20N2O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1C(CCCC1C)C
InChI:   InChI=1/C16H20N2O2/c1-11-6-5-7-12(2)18(11)16(19)10-14-13-8-3-4-9-15(13)20-17-14/h3-4,8-9,11-12H,5-7,10H2,1-2H3/t11-,12-/m0/s1

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Potential Energy
Epot(MMFF94)=72.5601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -3.54101  SlogP: 3.15977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11991  Sterimol/B1: 2.43022  Sterimol/B2: 2.73668  Sterimol/B3: 4.78073
  Sterimol/B4: 6.54959  Sterimol/L: 14.7721 
 
 Surface and Volume Properties
  Accessible surface: 500.004  Positive charged surface: 314.681  Negative charged surface: 181.04  Volume: 271.875
  Hydrophobic surface: 426.229  Hydrophilic surface: 73.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.