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CHEMDIV-ZINC02253890

 MMsINC code: MMs00872496
Type: Neutral
Formula: C21H17ClN3+
SMILES:   Clc1ccc(cc1)C1n2c([nH+]c3c2cccc3)-c2c(N1C)cccc2
InChI:   InChI=1/C21H16ClN3/c1-24-18-8-4-2-6-16(18)20-23-17-7-3-5-9-19(17)25(20)21(24)14-10-12-15(22)13-11-14/h2-13,21H,1H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.841 g/mol  logS: -6.81903  SlogP: 4.868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225446  Sterimol/B1: 2.24813  Sterimol/B2: 4.90976  Sterimol/B3: 6.64634
  Sterimol/B4: 7.85829  Sterimol/L: 13.6079 
 
 Surface and Volume Properties
  Accessible surface: 566.423  Positive charged surface: 316.995  Negative charged surface: 249.428  Volume: 333.5
  Hydrophobic surface: 530.188  Hydrophilic surface: 36.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00872497
CHEMDIV-ZINC02253890