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PUBCHEM-ZINC03726749

 MMsINC code: MMs03058750
Type: Neutral
Formula: C19H20ClF3N2O
SMILES:   Clc1ccc(cc1C(N1CCNCC1)c1ccc(OC)cc1)C(F)(F)F
InChI:   InChI=1/C19H20ClF3N2O/c1-26-15-5-2-13(3-6-15)18(25-10-8-24-9-11-25)16-12-14(19(21,22)23)4-7-17(16)20/h2-7,12,18,24H,8-11H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.829 g/mol  logS: -4.78123  SlogP: 4.769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259009  Sterimol/B1: 2.98003  Sterimol/B2: 5.1273  Sterimol/B3: 6.63456
  Sterimol/B4: 6.65715  Sterimol/L: 14.1841 
 
 Surface and Volume Properties
  Accessible surface: 586.071  Positive charged surface: 349.148  Negative charged surface: 236.923  Volume: 333.875
  Hydrophobic surface: 444.483  Hydrophilic surface: 141.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03058751
PUBCHEM-ZINC03726749