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PUBCHEM-ZINC05853200

 MMsINC code: MMs03418076
Type: Neutral
Formula: C20H22ClN5O3
SMILES:   Clc1c(OC)c(OC)c(OC)cc1Cc1nc2c(ncnc2N)n1CCCC#C
InChI:   InChI=1/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.881 g/mol  logS: -4.92061  SlogP: 3.35828  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157552  Sterimol/B1: 3.73445  Sterimol/B2: 4.14021  Sterimol/B3: 4.72127
  Sterimol/B4: 8.8958  Sterimol/L: 14.8649 
 
 Surface and Volume Properties
  Accessible surface: 641.924  Positive charged surface: 485.671  Negative charged surface: 156.253  Volume: 380
  Hydrophobic surface: 470.594  Hydrophilic surface: 171.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.