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ASINEX-ZINC04968614

 MMsINC code: MMs00417640
Type: Neutral
Formula: C14H20FN3O
SMILES:   Fc1ccc(cc1)CNC(=O)CN1CCN(CC1)C
InChI:   InChI=1/C14H20FN3O/c1-17-6-8-18(9-7-17)11-14(19)16-10-12-2-4-13(15)5-3-12/h2-5H,6-11H2,1H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.7991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.332 g/mol  logS: -1.77061  SlogP: 0.9557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0452685  Sterimol/B1: 3.14597  Sterimol/B2: 3.29872  Sterimol/B3: 3.38938
  Sterimol/B4: 4.47237  Sterimol/L: 17.6276 
 
 Surface and Volume Properties
  Accessible surface: 521.061  Positive charged surface: 398.077  Negative charged surface: 122.984  Volume: 261.625
  Hydrophobic surface: 470.94  Hydrophilic surface: 50.121
 
 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


MMs00417641
ASINEX-ZINC04968614