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CHEMDIV-ZINC02253891

 MMsINC code: MMs00872498
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3595 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: 0.225276  Sterimol/B1: 2.2494  Sterimol/B2: 4.90154  Sterimol/B3: 6.64272
  Sterimol/B4: 7.86404  Sterimol/L: 13.6064 
 
 Surface and Volume Properties
  Accessible surface: 568.014  Positive charged surface: 319.092  Negative charged surface: 248.923  Volume: 334.125
  Hydrophobic surface: 530.564  Hydrophilic surface: 37.45
 
 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


MMs00872499
CHEMDIV-ZINC02253891