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COMGENEX-ZINC04588209

 MMsINC code: MMs01149624
Type: Neutral
Formula: C20H25FN2OS
SMILES:   s1cccc1CN(Cc1ccc(F)cc1)C(=O)CNC1CCCCC1
InChI:   InChI=1/C20H25FN2OS/c21-17-10-8-16(9-11-17)14-23(15-19-7-4-12-25-19)20(24)13-22-18-5-2-1-3-6-18/h4,7-12,18,22H,1-3,5-6,13-15H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.497 g/mol  logS: -4.53265  SlogP: 4.8711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651304  Sterimol/B1: 3.16904  Sterimol/B2: 3.42848  Sterimol/B3: 3.52717
  Sterimol/B4: 9.95479  Sterimol/L: 15.9534 
 
 Surface and Volume Properties
  Accessible surface: 618.589  Positive charged surface: 369.734  Negative charged surface: 248.855  Volume: 353.875
  Hydrophobic surface: 567.284  Hydrophilic surface: 51.305
 
 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


MMs01149625
COMGENEX-ZINC04588209