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IBS-ZINC05461684

 MMsINC code: MMs01950800
Type: Tautomer
Formula: C22H18ClN3
SMILES:   Clc1ccccc1C1Nc2n(c3c(n2)cccc3)C(C1)c1ccccc1
InChI:   InChI=1/C22H18ClN3/c23-17-11-5-4-10-16(17)19-14-21(15-8-2-1-3-9-15)26-20-13-7-6-12-18(20)24-22(26)25-19/h1-13,19,21H,14H2,(H,24,25)/t19-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.3452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.86 g/mol  logS: -6.71749  SlogP: 6.027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11526  Sterimol/B1: 2.22261  Sterimol/B2: 3.33714  Sterimol/B3: 5.68226
  Sterimol/B4: 9.4043  Sterimol/L: 15.4297 
 
 Surface and Volume Properties
  Accessible surface: 582.019  Positive charged surface: 301.683  Negative charged surface: 280.336  Volume: 340.75
  Hydrophobic surface: 529.584  Hydrophilic surface: 52.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs01950799
IBS-ZINC05461684