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ENAMINE-ZINC06559315

 MMsINC code: MMs01673908
Type: Neutral
Formula: C17H16ClFN2O
SMILES:   Clc1cc(F)c(NC(=O)CN2CCc3c(C2)cccc3)cc1
InChI:   InChI=1/C17H16ClFN2O/c18-14-5-6-16(15(19)9-14)20-17(22)11-21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2,(H,20,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.779 g/mol  logS: -4.4659  SlogP: 3.74227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625563  Sterimol/B1: 3.15943  Sterimol/B2: 3.3479  Sterimol/B3: 3.44651
  Sterimol/B4: 6.31131  Sterimol/L: 16.6994 
 
 Surface and Volume Properties
  Accessible surface: 554.744  Positive charged surface: 304.992  Negative charged surface: 249.751  Volume: 289.875
  Hydrophobic surface: 515.335  Hydrophilic surface: 39.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01673909
ENAMINE-ZINC06559315