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CHEMBLOCK-ZINC02192474

 MMsINC code: MMs00530366
Type: Ionized
Formula: C21H24F3N2O3+
SMILES:   FC(F)(F)Oc1cc2c([nH]c(C)c2CC[NH2+]Cc2ccc(OC)cc2OC)cc1
InChI:   InChI=1/C21H23F3N2O3/c1-13-17(18-10-16(29-21(22,23)24)6-7-19(18)26-13)8-9-25-12-14-4-5-15(27-2)11-20(14)28-3/h4-7,10-11,25-26H,8-9,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.0943 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.428 g/mol  logS: -4.82374  SlogP: 4.38449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414415  Sterimol/B1: 2.3249  Sterimol/B2: 2.99732  Sterimol/B3: 4.33922
  Sterimol/B4: 9.99127  Sterimol/L: 19.5788 
 
 Surface and Volume Properties
  Accessible surface: 692.896  Positive charged surface: 442.919  Negative charged surface: 245.344  Volume: 376.125
  Hydrophobic surface: 516.234  Hydrophilic surface: 176.662
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00530365
CHEMBLOCK-ZINC02192474