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CHEMBLOCK-ZINC04457904

 MMsINC code: MMs00551896
Type: Neutral
Formula: C20H18N2
SMILES:   [nH]1nc(c2c1C=C(CC2c1ccccc1)c1ccccc1)C
InChI:   InChI=1/C20H18N2/c1-14-20-18(16-10-6-3-7-11-16)12-17(13-19(20)22-21-14)15-8-4-2-5-9-15/h2-11,13,18H,12H2,1H3,(H,21,22)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=100.686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.378 g/mol  logS: -4.5658  SlogP: 4.79432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113569  Sterimol/B1: 3.58228  Sterimol/B2: 3.84615  Sterimol/B3: 4.05214
  Sterimol/B4: 6.13994  Sterimol/L: 14.5827 
 
 Surface and Volume Properties
  Accessible surface: 528.496  Positive charged surface: 321.653  Negative charged surface: 206.843  Volume: 295.5
  Hydrophobic surface: 469.277  Hydrophilic surface: 59.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.