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ENAMINE-ZINC03477463

 MMsINC code: MMs01464172
Type: Neutral
Formula: C21H22F3N4O3+
SMILES:   FC(F)(F)c1cc(NC(=O)Cn2c3c([nH+]c2CO)cccc3)c(N2CCOCC2)cc1
InChI:   InChI=1/C21H21F3N4O3/c22-21(23,24)14-5-6-17(27-7-9-31-10-8-27)16(11-14)26-20(30)12-28-18-4-2-1-3-15(18)25-19(28)13-29/h1-6,11,29H,7-10,12-13H2,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.426 g/mol  logS: -4.54891  SlogP: 3.2861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168537  Sterimol/B1: 2.84658  Sterimol/B2: 4.99965  Sterimol/B3: 6.09872
  Sterimol/B4: 7.33906  Sterimol/L: 14.8717 
 
 Surface and Volume Properties
  Accessible surface: 667.174  Positive charged surface: 418.066  Negative charged surface: 249.108  Volume: 379.75
  Hydrophobic surface: 424.678  Hydrophilic surface: 242.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01464173
ENAMINE-ZINC03477463