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PUBCHEM-ZINC00237891

 MMsINC code: MMs02643752
Type: Neutral
Formula: C14H21FN2
SMILES:   Fc1ccc(cc1)CN(C)C1CCN(CC1)C
InChI:   InChI=1/C14H21FN2/c1-16-9-7-14(8-10-16)17(2)11-12-3-5-13(15)6-4-12/h3-6,14H,7-11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.334 g/mol  logS: -2.00158  SlogP: 2.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667301  Sterimol/B1: 2.97756  Sterimol/B2: 3.25307  Sterimol/B3: 3.61779
  Sterimol/B4: 4.47805  Sterimol/L: 15.1638 
 
 Surface and Volume Properties
  Accessible surface: 466.85  Positive charged surface: 356.784  Negative charged surface: 110.066  Volume: 246.125
  Hydrophobic surface: 458.892  Hydrophilic surface: 7.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02643753
PUBCHEM-ZINC00237891