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PUBCHEM-ZINC01456364

 MMsINC code: MMs02807615
Type: Neutral
Formula: C18H27FN2
SMILES:   Fc1ccccc1CN1CCN(CC1)C1CCCCC1C
InChI:   InChI=1/C18H27FN2/c1-15-6-2-5-9-18(15)21-12-10-20(11-13-21)14-16-7-3-4-8-17(16)19/h3-4,7-8,15,18H,2,5-6,9-14H2,1H3/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.426 g/mol  logS: -3.27095  SlogP: 3.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0905908  Sterimol/B1: 2.15087  Sterimol/B2: 2.53552  Sterimol/B3: 5.3311
  Sterimol/B4: 5.93314  Sterimol/L: 15.8766 
 
 Surface and Volume Properties
  Accessible surface: 535.931  Positive charged surface: 394.921  Negative charged surface: 141.011  Volume: 302.75
  Hydrophobic surface: 512.413  Hydrophilic surface: 23.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02807616
PUBCHEM-ZINC01456364