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COMGENEX-ZINC04572356

 MMsINC code: MMs01147631
Type: Neutral
Formula: C22H24ClN3O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NCCC(C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C22H24ClN3O2/c1-15(2)12-13-24-22(27)21-14-20(18-6-4-5-7-19(18)23)25-26(21)16-8-10-17(28-3)11-9-16/h4-11,14-15H,12-13H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=96.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.906 g/mol  logS: -6.57711  SlogP: 4.9772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354126  Sterimol/B1: 2.35445  Sterimol/B2: 4.36651  Sterimol/B3: 7.53429
  Sterimol/B4: 9.24506  Sterimol/L: 16.569 
 
 Surface and Volume Properties
  Accessible surface: 689.87  Positive charged surface: 431.066  Negative charged surface: 258.804  Volume: 383.5
  Hydrophobic surface: 595.073  Hydrophilic surface: 94.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.