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COMGENEX-ZINC06695376

 MMsINC code: MMs01186979
Type: Neutral
Formula: C21H23Cl2N3O2
SMILES:   Clc1cc(-n2nc(CC(C)C)c(C(=O)NCc3occc3)c2CC)ccc1Cl
InChI:   InChI=1/C21H23Cl2N3O2/c1-4-19-20(21(27)24-12-15-6-5-9-28-15)18(10-13(2)3)25-26(19)14-7-8-16(22)17(23)11-14/h5-9,11,13H,4,10,12H2,1-3H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=81.4975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.34 g/mol  logS: -6.73373  SlogP: 5.72934  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136277  Sterimol/B1: 3.05533  Sterimol/B2: 3.66967  Sterimol/B3: 4.59956
  Sterimol/B4: 10.0785  Sterimol/L: 17.6762 
 
 Surface and Volume Properties
  Accessible surface: 681.608  Positive charged surface: 349.446  Negative charged surface: 332.162  Volume: 389.25
  Hydrophobic surface: 575.358  Hydrophilic surface: 106.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.