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PUBCHEM-ZINC05966095

 MMsINC code: MMs03465964
Type: Neutral
Formula: C16H18N2
SMILES:   N1C2C(C3C1C=CC=C3)C=1CC=CN(C=1C=C2)C
InChI:   InChI=1/C16H18N2/c1-18-10-4-6-12-15(18)9-8-14-16(12)11-5-2-3-7-13(11)17-14/h2-5,7-11,13-14,16-17H,6H2,1H3/t11-,13+,14+,16-/m1/s1

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Potential Energy
Epot(MMFF94)=47.5988 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.334 g/mol  logS: -1.6166  SlogP: 2.3583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102926  Sterimol/B1: 2.62721  Sterimol/B2: 3.57122  Sterimol/B3: 4.25086
  Sterimol/B4: 5.84385  Sterimol/L: 13.33 
 
 Surface and Volume Properties
  Accessible surface: 448.37  Positive charged surface: 328.009  Negative charged surface: 120.361  Volume: 249.5
  Hydrophobic surface: 368.277  Hydrophilic surface: 80.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs03465965
PUBCHEM-ZINC05966095