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PUBCHEM-ZINC02805246

 MMsINC code: MMs02931183
Type: Neutral
Formula: C14H21FN2O
SMILES:   Fc1cc(ccc1)C(=O)NCCCN(CC)CC
InChI:   InChI=1/C14H21FN2O/c1-3-17(4-2)10-6-9-16-14(18)12-7-5-8-13(15)11-12/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.9115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.333 g/mol  logS: -2.58007  SlogP: 2.2874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041933  Sterimol/B1: 2.29366  Sterimol/B2: 2.40621  Sterimol/B3: 4.58557
  Sterimol/B4: 6.24092  Sterimol/L: 15.7964 
 
 Surface and Volume Properties
  Accessible surface: 524.025  Positive charged surface: 345.936  Negative charged surface: 178.089  Volume: 263
  Hydrophobic surface: 435.92  Hydrophilic surface: 88.105
 
 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


MMs02931184
PUBCHEM-ZINC02805246