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COMGENEX-ZINC04782081

 MMsINC code: MMs01160565
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCC(C)C)-c2ccc(OC)cc2OC)ccc1
InChI:   InChI=1/C22H24ClN3O3/c1-14(2)13-24-22(27)20-12-19(18-9-8-17(28-3)11-21(18)29-4)25-26(20)16-7-5-6-15(23)10-16/h5-12,14H,13H2,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=100.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.79882  SlogP: 4.5957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305627  Sterimol/B1: 2.39797  Sterimol/B2: 2.97642  Sterimol/B3: 4.33871
  Sterimol/B4: 10.9246  Sterimol/L: 16.9746 
 
 Surface and Volume Properties
  Accessible surface: 715.171  Positive charged surface: 458.354  Negative charged surface: 256.818  Volume: 392.75
  Hydrophobic surface: 622.683  Hydrophilic surface: 92.488
 
 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.