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CHEMDIV-ZINC06727287

 MMsINC code: MMs01002462
Type: Neutral
Formula: C20H22ClN5O3
SMILES:   Clc1ccc(Nc2nc(nc(OC)n2)NCCc2cc(OC)c(OC)cc2)cc1
InChI:   InChI=1/C20H22ClN5O3/c1-27-16-9-4-13(12-17(16)28-2)10-11-22-18-24-19(26-20(25-18)29-3)23-15-7-5-14(21)6-8-15/h4-9,12H,10-11H2,1-3H3,(H2,22,23,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.881 g/mol  logS: -6.387  SlogP: 3.94897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0624822  Sterimol/B1: 2.83435  Sterimol/B2: 3.37249  Sterimol/B3: 5.71308
  Sterimol/B4: 6.3232  Sterimol/L: 22.0844 
 
 Surface and Volume Properties
  Accessible surface: 717.098  Positive charged surface: 498.712  Negative charged surface: 218.386  Volume: 380.625
  Hydrophobic surface: 582.158  Hydrophilic surface: 134.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.