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PUBCHEM-ZINC04238993

 MMsINC code: MMs03106553
Type: Neutral
Formula: C24H22ClN5O3
SMILES:   Clc1ccc(cc1)C1=Nc2c(nc(nc2)Nc2cc(OC)ccc2)N(CC2OCCC2)C1=O
InChI:   InChI=1/C24H22ClN5O3/c1-32-18-5-2-4-17(12-18)27-24-26-13-20-22(29-24)30(14-19-6-3-11-33-19)23(31)21(28-20)15-7-9-16(25)10-8-15/h2,4-5,7-10,12-13,19H,3,6,11,14H2,1H3,(H,26,27,29)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.925 g/mol  logS: -6.76923  SlogP: 4.5286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648235  Sterimol/B1: 2.95076  Sterimol/B2: 3.41573  Sterimol/B3: 5.01377
  Sterimol/B4: 10.5308  Sterimol/L: 19.065 
 
 Surface and Volume Properties
  Accessible surface: 740.777  Positive charged surface: 494.483  Negative charged surface: 246.294  Volume: 419.375
  Hydrophobic surface: 658.774  Hydrophilic surface: 82.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.