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ASINEX-ZINC01337889

 MMsINC code: MMs00239020
Type: Tautomer
Formula: C22H26ClN5
SMILES:   Clc1ccccc1CN(Cc1ccccc1)Cc1nnnn1C1CCCCC1
InChI:   InChI=1/C22H26ClN5/c23-21-14-8-7-11-19(21)16-27(15-18-9-3-1-4-10-18)17-22-24-25-26-28(22)20-12-5-2-6-13-20/h1,3-4,7-11,14,20H,2,5-6,12-13,15-17H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9053 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.938 g/mol  logS: -4.67397  SlogP: 5.9288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.280365  Sterimol/B1: 2.097  Sterimol/B2: 4.45614  Sterimol/B3: 4.79411
  Sterimol/B4: 9.36282  Sterimol/L: 14.6524 
 
 Surface and Volume Properties
  Accessible surface: 586.058  Positive charged surface: 348.831  Negative charged surface: 206.599  Volume: 388.375
  Hydrophobic surface: 542.153  Hydrophilic surface: 43.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00239019
ASINEX-ZINC01337889