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IBS-ZINC05458879

 MMsINC code: MMs01950294
Type: Neutral
Formula: C22H19ClN3+
SMILES:   Clc1cc(ccc1)C1n2c3c([nH+]c2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C22H18ClN3/c23-17-10-6-9-16(13-17)21-14-19(15-7-2-1-3-8-15)25-22-24-18-11-4-5-12-20(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)=18.4135 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: 0.126026  Sterimol/B1: 3.90512  Sterimol/B2: 4.15452  Sterimol/B3: 6.10925
  Sterimol/B4: 6.80335  Sterimol/L: 15.4733 
 
 Surface and Volume Properties
  Accessible surface: 602.613  Positive charged surface: 339.756  Negative charged surface: 262.857  Volume: 349.625
  Hydrophobic surface: 540.496  Hydrophilic surface: 62.117
 
 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


MMs01950295
IBS-ZINC05458879