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ASINEX-ZINC00412146

 MMsINC code: MMs00129426
Type: Neutral
Formula: C19H20ClN3O
SMILES:   ClC=1C=Cc2n(C=1)c(NC1CCCCC1)c(n2)-c1ccc(O)cc1
InChI:   InChI=1/C19H20ClN3O/c20-14-8-11-17-22-18(13-6-9-16(24)10-7-13)19(23(17)12-14)21-15-4-2-1-3-5-15/h6-12,15,21,24H,1-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.842 g/mol  logS: -5.05864  SlogP: 5.1732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657532  Sterimol/B1: 2.72729  Sterimol/B2: 3.74561  Sterimol/B3: 5.72895
  Sterimol/B4: 5.8489  Sterimol/L: 14.8284 
 
 Surface and Volume Properties
  Accessible surface: 566.12  Positive charged surface: 330.328  Negative charged surface: 235.792  Volume: 320
  Hydrophobic surface: 492.116  Hydrophilic surface: 74.004
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.