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KEYORGANICS-ZINC03050949

 MMsINC code: MMs02111693
Type: Ionized
Formula: C19H22F3N2O+
SMILES:   FC(F)(F)c1cc(N2CC[NH+](CC2)CC(O)c2ccccc2)ccc1
InChI:   InChI=1/C19H21F3N2O/c20-19(21,22)16-7-4-8-17(13-16)24-11-9-23(10-12-24)14-18(25)15-5-2-1-3-6-15/h1-8,13,18,25H,9-12,14H2/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.392 g/mol  logS: -3.95654  SlogP: 2.5509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356108  Sterimol/B1: 2.79588  Sterimol/B2: 4.04228  Sterimol/B3: 4.24015
  Sterimol/B4: 4.3694  Sterimol/L: 18.8884 
 
 Surface and Volume Properties
  Accessible surface: 597.786  Positive charged surface: 352.607  Negative charged surface: 245.179  Volume: 329.875
  Hydrophobic surface: 436.079  Hydrophilic surface: 161.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02111692
KEYORGANICS-ZINC03050949