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IBS-ZINC05453753

 MMsINC code: MMs01949475
Type: Neutral
Formula: C23H20ClN4+
SMILES:   Clc1cccc(Nc2n3c([nH+]c2-c2c4c([nH]c2)cccc4)C(=CC=C3)C)c1C
InChI:   InChI=1/C23H19ClN4/c1-14-7-6-12-28-22(14)27-21(17-13-25-20-10-4-3-8-16(17)20)23(28)26-19-11-5-9-18(24)15(19)2/h3-13,25-26H,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.894 g/mol  logS: -6.1197  SlogP: 6.04352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10046  Sterimol/B1: 2.55778  Sterimol/B2: 3.52531  Sterimol/B3: 4.41319
  Sterimol/B4: 9.77327  Sterimol/L: 16.2986 
 
 Surface and Volume Properties
  Accessible surface: 645.825  Positive charged surface: 362.939  Negative charged surface: 278.329  Volume: 373.75
  Hydrophobic surface: 564.441  Hydrophilic surface: 81.384
 
 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


MMs01949476
IBS-ZINC05453753