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ENAMINE-ZINC04204892

 MMsINC code: MMs01533452
Type: Neutral
Formula: C12H18FN
SMILES:   Fc1ccc(cc1)CNCCCCC
InChI:   InChI=1/C12H18FN/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8,14H,2-4,9-10H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.281 g/mol  logS: -2.97978  SlogP: 3.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548131  Sterimol/B1: 2.78493  Sterimol/B2: 3.47785  Sterimol/B3: 3.62775
  Sterimol/B4: 3.65493  Sterimol/L: 16.0839 
 
 Surface and Volume Properties
  Accessible surface: 456.889  Positive charged surface: 311.672  Negative charged surface: 145.217  Volume: 213.125
  Hydrophobic surface: 412.098  Hydrophilic surface: 44.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs01533453
ENAMINE-ZINC04204892