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ASINEX-ZINC04861736

 MMsINC code: MMs00388355
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C22H25ClN4O/c1-14-3-5-18(11-15(14)2)24-21(28)13-27-9-7-16(8-10-27)22-25-19-6-4-17(23)12-20(19)26-22/h3-6,11-12,16H,7-10,13H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.7374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -5.67482  SlogP: 4.65124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0276417  Sterimol/B1: 2.21999  Sterimol/B2: 3.19206  Sterimol/B3: 3.65154
  Sterimol/B4: 7.27843  Sterimol/L: 22.3657 
 
 Surface and Volume Properties
  Accessible surface: 697.519  Positive charged surface: 429.3  Negative charged surface: 268.219  Volume: 379.75
  Hydrophobic surface: 623.781  Hydrophilic surface: 73.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00388356
ASINEX-ZINC04861736