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NCID-ZINC05640209

 MMsINC code: MMs02481665
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-/m0/s1

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Potential Energy
Epot(MMFF94)=89.4746 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: 0.102425  Sterimol/B1: 3.28536  Sterimol/B2: 3.56349  Sterimol/B3: 3.89333
  Sterimol/B4: 5.7366  Sterimol/L: 14.7032 
 
 Surface and Volume Properties
  Accessible surface: 471.455  Positive charged surface: 274.874  Negative charged surface: 196.581  Volume: 255.25
  Hydrophobic surface: 400.212  Hydrophilic surface: 71.243
 
 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.