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PUBCHEM-ZINC06199275

 MMsINC code: MMs03606872
Type: Neutral
Formula: C23H24FN4O2+
SMILES:   Fc1ccc(cc1)\C=C(/NC(=O)c1ccc(cc1)C)\C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C23H23FN4O2/c1-17-3-7-19(8-4-17)22(29)27-21(15-18-5-9-20(24)10-6-18)23(30)26-11-2-13-28-14-12-25-16-28/h3-10,12,14-16H,2,11,13H2,1H3,(H2,26,27,29,30)/p+1/b21-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.469 g/mol  logS: -5.2817  SlogP: 2.99352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055005  Sterimol/B1: 3.45048  Sterimol/B2: 4.04023  Sterimol/B3: 4.13027
  Sterimol/B4: 8.61517  Sterimol/L: 19.472 
 
 Surface and Volume Properties
  Accessible surface: 712.365  Positive charged surface: 479.821  Negative charged surface: 232.544  Volume: 391.875
  Hydrophobic surface: 552.668  Hydrophilic surface: 159.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.