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COMGENEX-ZINC04591921

 MMsINC code: MMs01151045
Type: Neutral
Formula: C23H26ClN3O2
SMILES:   Clc1ccccc1-c1nn(c(c1)C(=O)NCCCCCC)-c1ccc(OC)cc1
InChI:   InChI=1/C23H26ClN3O2/c1-3-4-5-8-15-25-23(28)22-16-21(19-9-6-7-10-20(19)24)26-27(22)17-11-13-18(29-2)14-12-17/h6-7,9-14,16H,3-5,8,15H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=88.891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.933 g/mol  logS: -7.09233  SlogP: 5.5114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202716  Sterimol/B1: 2.88905  Sterimol/B2: 3.26391  Sterimol/B3: 8.31753
  Sterimol/B4: 8.44664  Sterimol/L: 18.6693 
 
 Surface and Volume Properties
  Accessible surface: 745.477  Positive charged surface: 479.866  Negative charged surface: 265.612  Volume: 402.875
  Hydrophobic surface: 664.885  Hydrophilic surface: 80.592
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.