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NCID-ZINC01639582

 MMsINC code: MMs02281787
Type: Neutral
Formula: C22H12N2
SMILES:   n1c2-c3c4c(-c2nc2c1c1c(cc2)cccc1)cccc4ccc3
InChI:   InChI=1/C22H12N2/c1-2-8-15-13(5-1)11-12-18-20(15)24-22-17-10-4-7-14-6-3-9-16(19(14)17)21(22)23-18/h1-12H

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Potential Energy
Epot(MMFF94)=141.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.352 g/mol  logS: -7.5847  SlogP: 5.5836  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.68423e-05  Sterimol/B1: 2.10897  Sterimol/B2: 2.12461  Sterimol/B3: 4.15522
  Sterimol/B4: 6.04285  Sterimol/L: 15.9314 
 
 Surface and Volume Properties
  Accessible surface: 527.383  Positive charged surface: 264.729  Negative charged surface: 229.511  Volume: 295.375
  Hydrophobic surface: 478.603  Hydrophilic surface: 48.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.