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IBS-ZINC05459213

 MMsINC code: MMs01950346
Type: Neutral
Formula: C22H19ClN3+
SMILES:   Clc1ccc(cc1)C1n2c3c([nH+]c2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H18ClN3/c23-17-12-10-16(11-13-17)21-14-19(15-6-2-1-3-7-15)25-22-24-18-8-4-5-9-20(18)26(21)22/h1-13,19,21H,14H2,(H,24,25)/p+1/t19-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.868 g/mol  logS: -6.6931  SlogP: 5.4461  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.21684  Sterimol/B1: 2.27052  Sterimol/B2: 5.51518  Sterimol/B3: 6.24773
  Sterimol/B4: 6.35849  Sterimol/L: 14.1102 
 
 Surface and Volume Properties
  Accessible surface: 593.118  Positive charged surface: 329.505  Negative charged surface: 263.613  Volume: 350.25
  Hydrophobic surface: 532.706  Hydrophilic surface: 60.412
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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


MMs01950347
IBS-ZINC05459213