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PUBCHEM-ZINC05833752

 MMsINC code: MMs03406870
Type: Neutral
Formula: C14H20FN
SMILES:   Fc1cc(ccc1)C1CCCN(C1)CCC
InChI:   InChI=1/C14H20FN/c1-2-8-16-9-4-6-13(11-16)12-5-3-7-14(15)10-12/h3,5,7,10,13H,2,4,6,8-9,11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.319 g/mol  logS: -2.5687  SlogP: 3.4151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11048  Sterimol/B1: 2.45347  Sterimol/B2: 3.82306  Sterimol/B3: 4.04342
  Sterimol/B4: 6.18649  Sterimol/L: 14.7024 
 
 Surface and Volume Properties
  Accessible surface: 461.073  Positive charged surface: 319.281  Negative charged surface: 141.793  Volume: 236.75
  Hydrophobic surface: 436.586  Hydrophilic surface: 24.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03406871
PUBCHEM-ZINC05833752