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PUBCHEM-ZINC03581400

 MMsINC code: MMs03017039
Type: Neutral
Formula: C18H20ClN5O
SMILES:   Clc1cc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)ccc1
InChI:   InChI=1/C18H20ClN5O/c19-13-7-4-8-14(9-13)22-18-23-16-15(20-11-21-16)17(24-18)25-10-12-5-2-1-3-6-12/h4,7-9,11-12H,1-3,5-6,10H2,(H2,20,21,22,23,24)

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Potential Energy
Epot(MMFF94)=52.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.845 g/mol  logS: -6.9643  SlogP: 4.709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580821  Sterimol/B1: 2.10713  Sterimol/B2: 4.18819  Sterimol/B3: 4.44881
  Sterimol/B4: 10.6446  Sterimol/L: 13.8806 
 
 Surface and Volume Properties
  Accessible surface: 599.784  Positive charged surface: 405.903  Negative charged surface: 193.881  Volume: 329.75
  Hydrophobic surface: 483.826  Hydrophilic surface: 115.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules: no related molecules available.