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CHEMBRIDGE-ZINC02283805

 MMsINC code: MMs00706092
Type: Neutral
Formula: C22H18N3+
SMILES:   [nH+]1c2c([nH]c1-c1ccccc1\N=C\C=C\c1ccccc1)cccc2
InChI:   InChI=1/C22H17N3/c1-2-9-17(10-3-1)11-8-16-23-19-13-5-4-12-18(19)22-24-20-14-6-7-15-21(20)25-22/h1-16H,(H,24,25)/p+1/b11-8+,23-16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.407 g/mol  logS: -6.89641  SlogP: 5.0647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590864  Sterimol/B1: 3.58222  Sterimol/B2: 3.85925  Sterimol/B3: 6.26576
  Sterimol/B4: 7.54041  Sterimol/L: 15.5163 
 
 Surface and Volume Properties
  Accessible surface: 615.061  Positive charged surface: 361.754  Negative charged surface: 253.307  Volume: 335.5
  Hydrophobic surface: 550.482  Hydrophilic surface: 64.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 1
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Ions/Tautomers related molecules


MMs00706093
CHEMBRIDGE-ZINC02283805