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ASINEX-ZINC04861765

 MMsINC code: MMs00388414
Type: Neutral
Formula: C22H25ClN4O
SMILES:   Clc1cc2nc([nH]c2cc1)C1CCN(CC1)CC(=O)Nc1ccccc1CC
InChI:   InChI=1/C22H25ClN4O/c1-2-15-5-3-4-6-18(15)24-21(28)14-27-11-9-16(10-12-27)22-25-19-8-7-17(23)13-20(19)26-22/h3-8,13,16H,2,9-12,14H2,1H3,(H,24,28)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.922 g/mol  logS: -5.40267  SlogP: 4.59677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0279544  Sterimol/B1: 2.81398  Sterimol/B2: 3.15385  Sterimol/B3: 3.44166
  Sterimol/B4: 7.08654  Sterimol/L: 21.4362 
 
 Surface and Volume Properties
  Accessible surface: 687.45  Positive charged surface: 424.036  Negative charged surface: 263.414  Volume: 381.5
  Hydrophobic surface: 605.857  Hydrophilic surface: 81.593
 
 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


MMs00388415
ASINEX-ZINC04861765