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PUBCHEM-ZINC06579123

 MMsINC code: MMs03806415
Type: Neutral
Formula: C16H16N2O
SMILES:   O1N=C(CC(N)(C1)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H16N2O/c17-16(14-9-5-2-6-10-14)11-15(18-19-12-16)13-7-3-1-4-8-13/h1-10H,11-12,17H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=94.7278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.317 g/mol  logS: -3.40736  SlogP: 2.9767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10544  Sterimol/B1: 3.28621  Sterimol/B2: 3.48206  Sterimol/B3: 3.93958
  Sterimol/B4: 5.71982  Sterimol/L: 14.6983 
 
 Surface and Volume Properties
  Accessible surface: 476.827  Positive charged surface: 268.827  Negative charged surface: 208  Volume: 252.875
  Hydrophobic surface: 400.114  Hydrophilic surface: 76.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.