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CHEMBLOCK-ZINC02513586

 MMsINC code: MMs00532728
Type: Neutral
Formula: C20H21F3N2O
SMILES:   FC(F)(F)c1ccc(cc1)CNCCc1c2cc(OC)ccc2[nH]c1C
InChI:   InChI=1/C20H21F3N2O/c1-13-17(18-11-16(26-2)7-8-19(18)25-13)9-10-24-12-14-3-5-15(6-4-14)20(21,22)23/h3-8,11,24-25H,9-10,12H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.395 g/mol  logS: -4.66497  SlogP: 5.41389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0266246  Sterimol/B1: 2.19817  Sterimol/B2: 2.71087  Sterimol/B3: 3.55874
  Sterimol/B4: 9.95216  Sterimol/L: 18.1797 
 
 Surface and Volume Properties
  Accessible surface: 637.939  Positive charged surface: 372.076  Negative charged surface: 260.868  Volume: 337.375
  Hydrophobic surface: 474.022  Hydrophilic surface: 163.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00532729
CHEMBLOCK-ZINC02513586