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IBS-ZINC02371527

 MMsINC code: MMs01845970
Type: Neutral
Formula: C22H12N2
SMILES:   n1c2-c3c4c(-c2nc2c1cc1c(c2)cccc1)cccc4ccc3
InChI:   InChI=1/C22H12N2/c1-2-6-15-12-19-18(11-14(15)5-1)23-21-16-9-3-7-13-8-4-10-17(20(13)16)22(21)24-19/h1-12H

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Potential Energy
Epot(MMFF94)=136.568 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: 7.55765e-06  Sterimol/B1: 2.097  Sterimol/B2: 2.12783  Sterimol/B3: 4.12848
  Sterimol/B4: 5.52413  Sterimol/L: 16.3363 
 
 Surface and Volume Properties
  Accessible surface: 532.33  Positive charged surface: 266.083  Negative charged surface: 234.277  Volume: 294.25
  Hydrophobic surface: 479.983  Hydrophilic surface: 52.347
 
 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.