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COMGENEX-ZINC04461867

 MMsINC code: MMs01140956
Type: Neutral
Formula: C22H24ClN3O3
SMILES:   Clc1cc(-n2nc(cc2C(=O)NCCCC)-c2ccc(OC)cc2OC)ccc1
InChI:   InChI=1/C22H24ClN3O3/c1-4-5-11-24-22(27)20-14-19(18-10-9-17(28-2)13-21(18)29-3)25-26(20)16-8-6-7-15(23)12-16/h6-10,12-14H,4-5,11H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=94.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.905 g/mol  logS: -6.11227  SlogP: 4.7398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226726  Sterimol/B1: 2.37156  Sterimol/B2: 2.9284  Sterimol/B3: 3.85294
  Sterimol/B4: 11.9769  Sterimol/L: 17.782 
 
 Surface and Volume Properties
  Accessible surface: 723.958  Positive charged surface: 472.479  Negative charged surface: 251.48  Volume: 391.125
  Hydrophobic surface: 639.96  Hydrophilic surface: 83.998
 
 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.