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ASINEX-ZINC01350756

 MMsINC code: MMs00242843
Type: Neutral
Formula: C19H22ClN7O
SMILES:   Clc1ccccc1Cn1nnc2c1nc(nc2N1CC(CCC1)C(=O)N)CC
InChI:   InChI=1/C19H22ClN7O/c1-2-15-22-18(26-9-5-7-13(10-26)17(21)28)16-19(23-15)27(25-24-16)11-12-6-3-4-8-14(12)20/h3-4,6,8,13H,2,5,7,9-11H2,1H3,(H2,21,28)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.886 g/mol  logS: -4.24037  SlogP: 2.45347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824294  Sterimol/B1: 2.48635  Sterimol/B2: 3.56248  Sterimol/B3: 4.66793
  Sterimol/B4: 9.54246  Sterimol/L: 17.0802 
 
 Surface and Volume Properties
  Accessible surface: 635.854  Positive charged surface: 412.494  Negative charged surface: 223.359  Volume: 361.5
  Hydrophobic surface: 436.575  Hydrophilic surface: 199.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.