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PUBCHEM-ZINC00745204

 MMsINC code: MMs02736228
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(OCC(=O)Nc2n(nc(c2)C(C)(C)C)-c2ccc(OC)cc2)cc1
InChI:   InChI=1/C22H24ClN3O3/c1-22(2,3)19-13-20(26(25-19)16-7-11-17(28-4)12-8-16)24-21(27)14-29-18-9-5-15(23)6-10-18/h5-13H,14H2,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=140.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.60023  SlogP: 4.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375416  Sterimol/B1: 2.18157  Sterimol/B2: 2.85792  Sterimol/B3: 4.89627
  Sterimol/B4: 12.6818  Sterimol/L: 18.6433 
 
 Surface and Volume Properties
  Accessible surface: 721.355  Positive charged surface: 417.908  Negative charged surface: 303.447  Volume: 392.5
  Hydrophobic surface: 609.147  Hydrophilic surface: 112.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.