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IBS-ZINC04981687

 MMsINC code: MMs01910290
Type: Ionized
Formula: C23H26FN2O4+
SMILES:   Fc1cc(ccc1)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1cc(OC)ccc1
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/h4-5,7-10,13-14,19-20H,6,11-12H2,1-3H3/p+1/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.18157  SlogP: 1.4159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936396  Sterimol/B1: 3.59747  Sterimol/B2: 4.73907  Sterimol/B3: 5.09065
  Sterimol/B4: 6.06023  Sterimol/L: 18.2432 
 
 Surface and Volume Properties
  Accessible surface: 664.234  Positive charged surface: 464.464  Negative charged surface: 199.771  Volume: 398.5
  Hydrophobic surface: 496.986  Hydrophilic surface: 167.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs01910283
IBS-ZINC04981687