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COMGENEX-ZINC04354048

 MMsINC code: MMs01131929
Type: Ionized
Formula: C22H26ClN4O2+
SMILES:   Clc1cc(ccc1)-c1nc(on1)C(NC(=O)CCCCC[NH3+])Cc1ccccc1
InChI:   InChI=1/C22H25ClN4O2/c23-18-11-7-10-17(15-18)21-26-22(29-27-21)19(14-16-8-3-1-4-9-16)25-20(28)12-5-2-6-13-24/h1,3-4,7-11,15,19H,2,5-6,12-14,24H2,(H,25,28)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -6.04772  SlogP: 3.68777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603213  Sterimol/B1: 2.097  Sterimol/B2: 4.1333  Sterimol/B3: 4.8966
  Sterimol/B4: 9.55268  Sterimol/L: 20.928 
 
 Surface and Volume Properties
  Accessible surface: 748.985  Positive charged surface: 464.605  Negative charged surface: 284.38  Volume: 404.125
  Hydrophobic surface: 584.237  Hydrophilic surface: 164.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01131928
COMGENEX-ZINC04354048