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ASINEX-ZINC04861735

 MMsINC code: MMs00388353
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1cc(ccc1C)C
InChI:   InChI=1/C22H25ClN4O/c1-14-3-4-15(2)19(11-14)24-21(28)13-27-9-7-16(8-10-27)22-25-18-6-5-17(23)12-20(18)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)=86.8322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -5.36137  SlogP: 4.65124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299567  Sterimol/B1: 2.02375  Sterimol/B2: 2.8502  Sterimol/B3: 3.8729
  Sterimol/B4: 8.36152  Sterimol/L: 21.4567 
 
 Surface and Volume Properties
  Accessible surface: 684.41  Positive charged surface: 423.273  Negative charged surface: 261.136  Volume: 382
  Hydrophobic surface: 619.446  Hydrophilic surface: 64.964
 
 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


MMs00388354
ASINEX-ZINC04861735