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COMGENEX-ZINC04379798

 MMsINC code: MMs01135286
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc(-n2nc(cc2C(=O)NC(CC)C)-c2ccc(OC)cc2OC)ccc1
InChI:   InChI=1/C22H24ClN3O3/c1-5-14(2)24-22(27)20-13-19(18-10-9-17(28-3)12-21(18)29-4)25-26(20)16-8-6-7-15(23)11-16/h6-14H,5H2,1-4H3,(H,24,27)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=98.8221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -5.92426  SlogP: 4.7382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582348  Sterimol/B1: 2.25006  Sterimol/B2: 2.51638  Sterimol/B3: 5.53572
  Sterimol/B4: 11.6942  Sterimol/L: 16.4583 
 
 Surface and Volume Properties
  Accessible surface: 715.606  Positive charged surface: 449.938  Negative charged surface: 265.669  Volume: 393.375
  Hydrophobic surface: 619.803  Hydrophilic surface: 95.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.