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CHEMDIV-ZINC06837117

 MMsINC code: MMs01045221
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+

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Potential Energy
Epot(MMFF94)=153.305 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: 0.125743  Sterimol/B1: 2.35278  Sterimol/B2: 4.20979  Sterimol/B3: 4.24653
  Sterimol/B4: 7.28471  Sterimol/L: 14.3528 
 
 Surface and Volume Properties
  Accessible surface: 490.819  Positive charged surface: 312.762  Negative charged surface: 174.792  Volume: 268.5
  Hydrophobic surface: 419.31  Hydrophilic surface: 71.509
 
 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.