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COMGENEX-ZINC04909548

 MMsINC code: MMs01167181
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1ccc(-n2nc(cc2C(=O)NCC(C)C)-c2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C22H24ClN3O3/c1-14(2)13-24-22(27)20-12-19(18-10-9-17(28-3)11-21(18)29-4)25-26(20)16-7-5-15(23)6-8-16/h5-12,14H,13H2,1-4H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=102.49 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: 0.0311485  Sterimol/B1: 2.52589  Sterimol/B2: 2.9636  Sterimol/B3: 3.82631
  Sterimol/B4: 12.0711  Sterimol/L: 17.0163 
 
 Surface and Volume Properties
  Accessible surface: 712.299  Positive charged surface: 455.369  Negative charged surface: 256.93  Volume: 392.625
  Hydrophobic surface: 618.948  Hydrophilic surface: 93.351
 
 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.