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COMGENEX-ZINC06838419

 MMsINC code: MMs01216443
Type: Neutral
Formula: C16H24FN3O2
SMILES:   Fc1cc(ccc1)C(=O)\N=C(/OCCC)\NCCCN(C)C
InChI:   InChI=1/C16H24FN3O2/c1-4-11-22-16(18-9-6-10-20(2)3)19-15(21)13-7-5-8-14(17)12-13/h5,7-8,12H,4,6,9-11H2,1-3H3,(H,18,19,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.385 g/mol  logS: -3.01353  SlogP: 2.2898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061514  Sterimol/B1: 2.51105  Sterimol/B2: 3.36603  Sterimol/B3: 4.15878
  Sterimol/B4: 11.7151  Sterimol/L: 15.5726 
 
 Surface and Volume Properties
  Accessible surface: 622.455  Positive charged surface: 455.063  Negative charged surface: 167.392  Volume: 310.25
  Hydrophobic surface: 542.387  Hydrophilic surface: 80.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01216444
COMGENEX-ZINC06838419