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ASINEX-ZINC04847912

MMsINC code: MMs00378227

Type: Neutral
Formula: C20H23ClN6
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)C)c1nnnn1Cc1ccccc1
InChI:   InChI=1/C20H23ClN6/c1-25-11-13-26(14-12-25)19(17-7-9-18(21)10-8-17)20-22-23-24-27(20)15-16-5-3-2-4-6-16/h2-10,19H,11-15H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.899 g/mol  logS: -3.24956  SlogP: 3.0735  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18202  Sterimol/B1: 2.20146  Sterimol/B2: 3.69323  Sterimol/B3: 5.14967
  Sterimol/B4: 11.3761  Sterimol/L: 14.8805 
 
 Surface and Volume Properties
  Accessible surface: 619.37  Positive charged surface: 362.471  Negative charged surface: 223.443  Volume: 364.375
  Hydrophobic surface: 575.589  Hydrophilic surface: 43.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00378229
ASINEX-ZINC04847912


MMs00378228
ASINEX-ZINC04847912