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KEYORGANICS-ZINC04003199

 MMsINC code: MMs02115897
Type: Ionized
Formula: C22H23F3N3O+
SMILES:   FC(F)(F)c1cc(ccc1)COc1ccc(cc1)-c1c[nH]nc1C1CC[NH2+]CC1
InChI:   InChI=1/C22H22F3N3O/c23-22(24,25)18-3-1-2-15(12-18)14-29-19-6-4-16(5-7-19)20-13-27-28-21(20)17-8-10-26-11-9-17/h1-7,12-13,17,26H,8-11,14H2,(H,27,28)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.44 g/mol  logS: -5.47957  SlogP: 4.6932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050164  Sterimol/B1: 2.71104  Sterimol/B2: 4.57607  Sterimol/B3: 4.95787
  Sterimol/B4: 5.84202  Sterimol/L: 18.0198 
 
 Surface and Volume Properties
  Accessible surface: 678.894  Positive charged surface: 408.751  Negative charged surface: 270.142  Volume: 373.375
  Hydrophobic surface: 442.041  Hydrophilic surface: 236.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02115896
KEYORGANICS-ZINC04003199