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ASINEX-ZINC04850103

 MMsINC code: MMs00381118
Type: Tautomer
Formula: C17H25ClN6
SMILES:   Clc1cc(N2CCN(CC2)Cc2nnnn2C(C)(C)C)c(cc1)C
InChI:   InChI=1/C17H25ClN6/c1-13-5-6-14(18)11-15(13)23-9-7-22(8-10-23)12-16-19-20-21-24(16)17(2,3)4/h5-6,11H,7-10,12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.882 g/mol  logS: -2.67972  SlogP: 3.29002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983425  Sterimol/B1: 2.24962  Sterimol/B2: 3.19582  Sterimol/B3: 5.09117
  Sterimol/B4: 7.94265  Sterimol/L: 15.8002 
 
 Surface and Volume Properties
  Accessible surface: 582.579  Positive charged surface: 337.85  Negative charged surface: 210.821  Volume: 336.125
  Hydrophobic surface: 493.238  Hydrophilic surface: 89.341
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00381117
ASINEX-ZINC04850103