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ASINEX-ZINC00417118

 MMsINC code: MMs00131864
Type: Neutral
Formula: C18H18ClN3O
SMILES:   ClC=1C=Cc2n(C=1)c(NC1CCCC1)c(n2)-c1ccc(O)cc1
InChI:   InChI=1/C18H18ClN3O/c19-13-7-10-16-21-17(12-5-8-15(23)9-6-12)18(22(16)11-13)20-14-3-1-2-4-14/h5-11,14,20,23H,1-4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.815 g/mol  logS: -4.54342  SlogP: 4.7831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605278  Sterimol/B1: 2.69167  Sterimol/B2: 3.98294  Sterimol/B3: 5.37235
  Sterimol/B4: 6.39212  Sterimol/L: 14.848 
 
 Surface and Volume Properties
  Accessible surface: 553.32  Positive charged surface: 307.087  Negative charged surface: 246.233  Volume: 302.375
  Hydrophobic surface: 485.299  Hydrophilic surface: 68.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.