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CHEMDIV-ZINC03909835

 MMsINC code: MMs00920639
Type: Neutral
Formula: C23H21N4+
SMILES:   [nH+]1c2n(C=CC(=C2)C)c(Nc2ccc(cc2)C)c1-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20N4/c1-15-7-9-17(10-8-15)25-23-22(26-21-13-16(2)11-12-27(21)23)19-14-24-20-6-4-3-5-18(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)=67.6937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -6.01231  SlogP: 5.39012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120151  Sterimol/B1: 2.37794  Sterimol/B2: 3.08179  Sterimol/B3: 5.35168
  Sterimol/B4: 10.545  Sterimol/L: 16.2545 
 
 Surface and Volume Properties
  Accessible surface: 639.392  Positive charged surface: 394.538  Negative charged surface: 239.826  Volume: 359.5
  Hydrophobic surface: 548.62  Hydrophilic surface: 90.772
 
 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


MMs00920640
CHEMDIV-ZINC03909835