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PUBCHEM-ZINC05330725

 MMsINC code: MMs03241315
Type: Neutral
Formula: C22H18N4
SMILES:   n1c2c(n(c1)C(n1c3c(nc1)cccc3)c1ccc(cc1)C)cccc2
InChI:   InChI=1/C22H18N4/c1-16-10-12-17(13-11-16)22(25-14-23-18-6-2-4-8-20(18)25)26-15-24-19-7-3-5-9-21(19)26/h2-15,22H,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.414 g/mol  logS: -5.92919  SlogP: 4.88512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257134  Sterimol/B1: 3.51303  Sterimol/B2: 4.48532  Sterimol/B3: 6.73101
  Sterimol/B4: 6.8705  Sterimol/L: 12.7279 
 
 Surface and Volume Properties
  Accessible surface: 594.796  Positive charged surface: 323.054  Negative charged surface: 271.742  Volume: 333.25
  Hydrophobic surface: 534.599  Hydrophilic surface: 60.197
 
 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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.