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PUBCHEM-ZINC04186623

 MMsINC code: MMs03097237
Type: Neutral
Formula: C24H20Cl2N4O3
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCc2ccncc2)-c2ccc(OC)cc2OC)ccc1Cl
InChI:   InChI=1/C24H20Cl2N4O3/c1-32-17-4-5-18(23(12-17)33-2)21-13-22(24(31)28-14-15-7-9-27-10-8-15)30(29-21)16-3-6-19(25)20(26)11-16/h3-13H,14H2,1-2H3,(H,28,31)

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Potential Energy
Epot(MMFF94)=117.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.355 g/mol  logS: -6.31212  SlogP: 5.4547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047213  Sterimol/B1: 2.51581  Sterimol/B2: 3.70791  Sterimol/B3: 3.79624
  Sterimol/B4: 13.5277  Sterimol/L: 15.9352 
 
 Surface and Volume Properties
  Accessible surface: 767.175  Positive charged surface: 463.876  Negative charged surface: 303.299  Volume: 430.125
  Hydrophobic surface: 688.518  Hydrophilic surface: 78.657
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.