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COMGENEX-ZINC04491078

 MMsINC code: MMs01142067
Type: Ionized
Formula: C20H33FN3O3+
SMILES:   Fc1ccccc1C(=O)\N=C(/OCCOC)\NC(CCC[NH+](CC)CC)C
InChI:   InChI=1/C20H32FN3O3/c1-5-24(6-2)13-9-10-16(3)22-20(27-15-14-26-4)23-19(25)17-11-7-8-12-18(17)21/h7-8,11-12,16H,5-6,9-10,13-15H2,1-4H3,(H,22,23,25)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.1851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.5 g/mol  logS: -3.7862  SlogP: 1.6679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231133  Sterimol/B1: 3.12797  Sterimol/B2: 6.79187  Sterimol/B3: 7.17754
  Sterimol/B4: 7.39235  Sterimol/L: 16.1563 
 
 Surface and Volume Properties
  Accessible surface: 739.306  Positive charged surface: 556.678  Negative charged surface: 182.628  Volume: 397.75
  Hydrophobic surface: 620.442  Hydrophilic surface: 118.864
 
 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:


MMs01142066
COMGENEX-ZINC04491078