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IBS-ZINC05459130

MMsINC code: MMs01950329

Type: Neutral
Formula: C22H19ClN3+
SMILES:   Clc1ccccc1C1n2c3c([nH+]c2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H18ClN3/c23-17-11-5-4-10-16(17)21-14-19(15-8-2-1-3-9-15)25-22-24-18-12-6-7-13-20(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)=16.4945 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: 0.129535  Sterimol/B1: 3.82794  Sterimol/B2: 5.06516  Sterimol/B3: 5.98409
  Sterimol/B4: 6.03872  Sterimol/L: 15.471 
 
 Surface and Volume Properties
  Accessible surface: 602.267  Positive charged surface: 339.728  Negative charged surface: 262.539  Volume: 349.125
  Hydrophobic surface: 539.985  Hydrophilic surface: 62.282
 
 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


MMs01950330
IBS-ZINC05459130