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CHEMDIV-ZINC03909793

 MMsINC code: MMs00920630
Type: Neutral
Formula: C23H21N4+
SMILES:   [nH+]1c2n(C=C(C=C2)C)c(Nc2ccccc2C)c1-c1c2c([nH]c1)cccc2
InChI:   InChI=1/C23H20N4/c1-15-11-12-21-26-22(18-13-24-20-10-6-4-8-17(18)20)23(27(21)14-15)25-19-9-5-3-7-16(19)2/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)=70.1506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.449 g/mol  logS: -5.38541  SlogP: 5.39012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133251  Sterimol/B1: 3.14473  Sterimol/B2: 3.39628  Sterimol/B3: 5.36647
  Sterimol/B4: 8.59518  Sterimol/L: 15.0499 
 
 Surface and Volume Properties
  Accessible surface: 629.108  Positive charged surface: 380.063  Negative charged surface: 244.111  Volume: 361.75
  Hydrophobic surface: 546.199  Hydrophilic surface: 82.909
 
 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


MMs00920631
CHEMDIV-ZINC03909793