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ASINEX-ZINC04861737

 MMsINC code: MMs00388357
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1cc(cc(c1)C)C
InChI:   InChI=1/C22H25ClN4O/c1-14-9-15(2)11-18(10-14)24-21(28)13-27-7-5-16(6-8-27)22-25-19-4-3-17(23)12-20(19)26-22/h3-4,9-12,16H,5-8,13H2,1-2H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1376 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: 0.0330329  Sterimol/B1: 2.56221  Sterimol/B2: 4.57252  Sterimol/B3: 4.8164
  Sterimol/B4: 5.64062  Sterimol/L: 22.3678 
 
 Surface and Volume Properties
  Accessible surface: 691.853  Positive charged surface: 435.877  Negative charged surface: 255.976  Volume: 383.75
  Hydrophobic surface: 620.599  Hydrophilic surface: 71.254
 
 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


MMs00388358
ASINEX-ZINC04861737