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CHEMDIV-ZINC03909790

 MMsINC code: MMs00920628
Type: Neutral
Formula: C23H21N4+
SMILES:   [nH+]1c2n(C=C(C=C2)C)c(Nc2ccc(cc2)C)c1-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20N4/c1-15-7-10-17(11-8-15)25-23-22(26-21-12-9-16(2)14-27(21)23)19-13-24-20-6-4-3-5-18(19)20/h3-14,24-25H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -5.69886  SlogP: 5.39012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115514  Sterimol/B1: 2.39316  Sterimol/B2: 3.06024  Sterimol/B3: 5.41159
  Sterimol/B4: 9.6488  Sterimol/L: 16.2107 
 
 Surface and Volume Properties
  Accessible surface: 641.756  Positive charged surface: 393.971  Negative charged surface: 243.223  Volume: 360.5
  Hydrophobic surface: 550.843  Hydrophilic surface: 90.913
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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


MMs00920629
CHEMDIV-ZINC03909790