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ASINEX-ZINC04618620

 MMsINC code: MMs00356542
Type: Neutral
Formula: C22H26ClN5O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1ccc(N(C)C)cc1
InChI:   InChI=1/C22H26ClN5O/c1-27(2)18-6-4-17(5-7-18)24-21(29)14-28-11-9-15(10-12-28)22-25-19-8-3-16(23)13-20(19)26-22/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,29)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.937 g/mol  logS: -4.65439  SlogP: 4.1004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245409  Sterimol/B1: 2.31568  Sterimol/B2: 2.75632  Sterimol/B3: 3.82914
  Sterimol/B4: 7.77421  Sterimol/L: 23.1664 
 
 Surface and Volume Properties
  Accessible surface: 709.91  Positive charged surface: 486.661  Negative charged surface: 223.249  Volume: 395.375
  Hydrophobic surface: 636.273  Hydrophilic surface: 73.637
 
 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


MMs00356543
ASINEX-ZINC04618620