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PUBCHEM-ZINC05996519

 MMsINC code: MMs03480543
Type: Neutral
Formula: C13H16FN
SMILES:   Fc1ccc(cc1)C=1CCC(NC)CC=1
InChI:   InChI=1/C13H16FN/c1-15-13-8-4-11(5-9-13)10-2-6-12(14)7-3-10/h2-4,6-7,13,15H,5,8-9H2,1H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.1035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.276 g/mol  logS: -2.05022  SlogP: 2.981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697497  Sterimol/B1: 2.96004  Sterimol/B2: 3.0527  Sterimol/B3: 3.69335
  Sterimol/B4: 4.33954  Sterimol/L: 14.6394 
 
 Surface and Volume Properties
  Accessible surface: 431.523  Positive charged surface: 298.982  Negative charged surface: 132.542  Volume: 213.125
  Hydrophobic surface: 399.559  Hydrophilic surface: 31.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03480544
PUBCHEM-ZINC05996519