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IBS-ZINC04981689

 MMsINC code: MMs01910301
Type: Ionized
Formula: C23H26FN2O4+
SMILES:   Fc1cc(ccc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1cc(OC)cc
c1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)11-6-12-26-20(15-7-4-9-17(24)13-15)19(22(28)23(26)29)21(27)16-8-5-10-18(14-16)30-3/h4-5,7-10,13-14,20,27H,6,11-12H2,1-3H3/p+1/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.28323  SlogP: 1.8861  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0923235  Sterimol/B1: 2.41863  Sterimol/B2: 4.34842  Sterimol/B3: 4.44017
  Sterimol/B4: 10.3819  Sterimol/L: 18.6307 
 
 Surface and Volume Properties
  Accessible surface: 708.771  Positive charged surface: 497.484  Negative charged surface: 211.288  Volume: 399.25
  Hydrophobic surface: 543.605  Hydrophilic surface: 165.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01910293
IBS-ZINC04981689