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CHEMDIV-ZINC04125740

 MMsINC code: MMs00928281
Type: Ionized
Formula: C22H24FN2O3+
SMILES:   Fc1ccc(cc1)C1N(CCC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C22H23FN2O3/c1-24(2)13-6-14-25-19(15-9-11-17(23)12-10-15)18(21(27)22(25)28)20(26)16-7-4-3-5-8-16/h3-5,7-12,18-19H,6,13-14H2,1-2H3/p+1/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.443 g/mol  logS: -4.13119  SlogP: 1.4073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140047  Sterimol/B1: 3.96893  Sterimol/B2: 4.70492  Sterimol/B3: 5.14149
  Sterimol/B4: 8.74358  Sterimol/L: 17.0387 
 
 Surface and Volume Properties
  Accessible surface: 661.773  Positive charged surface: 416.104  Negative charged surface: 245.669  Volume: 372.5
  Hydrophobic surface: 512.306  Hydrophilic surface: 149.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00928276
CHEMDIV-ZINC04125740