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PUBCHEM-ZINC05888647

 MMsINC code: MMs03430478
Type: Neutral
Formula: C20H24ClN5O3
SMILES:   Clc1c2c(nc(nc2N)N)ccc1NCCCc1cc(OC)c(OC)c(OC)c1
InChI:   InChI=1/C20H24ClN5O3/c1-27-14-9-11(10-15(28-2)18(14)29-3)5-4-8-24-13-7-6-12-16(17(13)21)19(22)26-20(23)25-12/h6-7,9-10,24H,4-5,8H2,1-3H3,(H4,22,23,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.897 g/mol  logS: -5.20221  SlogP: 3.51807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585285  Sterimol/B1: 2.3534  Sterimol/B2: 4.51958  Sterimol/B3: 4.61712
  Sterimol/B4: 9.50554  Sterimol/L: 21.7116 
 
 Surface and Volume Properties
  Accessible surface: 713.04  Positive charged surface: 541.23  Negative charged surface: 165.266  Volume: 387.5
  Hydrophobic surface: 506.071  Hydrophilic surface: 206.969
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.