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PUBCHEM-ZINC06581941

 MMsINC code: MMs03807876
Type: Neutral
Formula: C20H18N2
SMILES:   NC(=N)c1cc2c(cc(cc2)C2CC2c2ccccc2)cc1
InChI:   InChI=1/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1

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Potential Energy
Epot(MMFF94)=83.5407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.378 g/mol  logS: -6.62012  SlogP: 4.39497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465077  Sterimol/B1: 2.51386  Sterimol/B2: 3.34288  Sterimol/B3: 3.40682
  Sterimol/B4: 5.67439  Sterimol/L: 17.8769 
 
 Surface and Volume Properties
  Accessible surface: 548.192  Positive charged surface: 294.615  Negative charged surface: 244.158  Volume: 300.125
  Hydrophobic surface: 412.997  Hydrophilic surface: 135.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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


MMs03807877
PUBCHEM-ZINC06581941