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IBS-ZINC04901570

 MMsINC code: MMs01906804
Type: Tautomer
Formula: C20H22ClN3
SMILES:   Clc1ccc(cc1)CNc1cc2ncn(c2cc1)C1CCCCC1
InChI:   InChI=1/C20H22ClN3/c21-16-8-6-15(7-9-16)13-22-17-10-11-20-19(12-17)23-14-24(20)18-4-2-1-3-5-18/h6-12,14,18,22H,1-5,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.87 g/mol  logS: -5.46838  SlogP: 6.1689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503251  Sterimol/B1: 2.4271  Sterimol/B2: 2.9296  Sterimol/B3: 4.82299
  Sterimol/B4: 4.93766  Sterimol/L: 20.5383 
 
 Surface and Volume Properties
  Accessible surface: 616.061  Positive charged surface: 376.727  Negative charged surface: 239.334  Volume: 336.125
  Hydrophobic surface: 568.434  Hydrophilic surface: 47.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01906803
IBS-ZINC04901570