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IBS-ZINC04994250

 MMsINC code: MMs01910651
Type: Ionized
Formula: C23H26FN2O4+
SMILES:   Fc1ccccc1C1N(CCC[NH+](C)C)C(=O)C(O)=C1C(=O)c1cc(OC)ccc1
InChI:   InChI=1/C23H25FN2O4/c1-25(2)12-7-13-26-20(17-10-4-5-11-18(17)24)19(22(28)23(26)29)21(27)15-8-6-9-16(14-15)30-3/h4-6,8-11,14,20,28H,7,12-13H2,1-3H3/p+1/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.469 g/mol  logS: -4.28323  SlogP: 2.0427  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.215708  Sterimol/B1: 3.20972  Sterimol/B2: 5.3759  Sterimol/B3: 5.81296
  Sterimol/B4: 8.30705  Sterimol/L: 17.2981 
 
 Surface and Volume Properties
  Accessible surface: 697.974  Positive charged surface: 493.38  Negative charged surface: 204.594  Volume: 399.375
  Hydrophobic surface: 522.179  Hydrophilic surface: 175.795
 
 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:


MMs01910646
IBS-ZINC04994250