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ENAMINE-ZINC03289082

 MMsINC code: MMs01352164
Type: Neutral
Formula: C17H18ClFN2O
SMILES:   Clc1cccc(F)c1C(=O)NCC(N(C)C)c1ccccc1
InChI:   InChI=1/C17H18ClFN2O/c1-21(2)15(12-7-4-3-5-8-12)11-20-17(22)16-13(18)9-6-10-14(16)19/h3-10,15H,11H2,1-2H3,(H,20,22)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.795 g/mol  logS: -4.22607  SlogP: 3.6073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876905  Sterimol/B1: 2.5538  Sterimol/B2: 3.69633  Sterimol/B3: 4.57437
  Sterimol/B4: 6.37592  Sterimol/L: 16.4882 
 
 Surface and Volume Properties
  Accessible surface: 546.215  Positive charged surface: 297.15  Negative charged surface: 249.064  Volume: 298.25
  Hydrophobic surface: 511.326  Hydrophilic surface: 34.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01352165
ENAMINE-ZINC03289082