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ASINEX-ZINC04230815

 MMsINC code: MMs00320247
Type: Tautomer
Formula: C21H26ClN5
SMILES:   Clc1ccccc1CN(Cc1ccccc1)Cc1nnnn1C(CC)(C)C
InChI:   InChI=1/C21H26ClN5/c1-4-21(2,3)27-20(23-24-25-27)16-26(14-17-10-6-5-7-11-17)15-18-12-8-9-13-19(18)22/h5-13H,4,14-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.927 g/mol  logS: -4.38623  SlogP: 5.7847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127911  Sterimol/B1: 3.10199  Sterimol/B2: 4.2487  Sterimol/B3: 4.67382
  Sterimol/B4: 7.70856  Sterimol/L: 16.789 
 
 Surface and Volume Properties
  Accessible surface: 601.297  Positive charged surface: 343.776  Negative charged surface: 235.514  Volume: 379.625
  Hydrophobic surface: 522.767  Hydrophilic surface: 78.53
 
 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:


MMs00320246
ASINEX-ZINC04230815