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PUBCHEM-ZINC00279560

 MMsINC code: MMs02649692
Type: Neutral
Formula: C16H23F3N2
SMILES:   FC(F)(F)c1cc(ccc1)CNC1CCN(CC1)CCC
InChI:   InChI=1/C16H23F3N2/c1-2-8-21-9-6-15(7-10-21)20-12-13-4-3-5-14(11-13)16(17,18)19/h3-5,11,15,20H,2,6-10,12H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.368 g/mol  logS: -3.16118  SlogP: 4.2473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389412  Sterimol/B1: 3.12165  Sterimol/B2: 3.33627  Sterimol/B3: 3.41931
  Sterimol/B4: 5.19606  Sterimol/L: 17.26 
 
 Surface and Volume Properties
  Accessible surface: 559.873  Positive charged surface: 354.876  Negative charged surface: 204.997  Volume: 289.875
  Hydrophobic surface: 414.078  Hydrophilic surface: 145.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02649693
PUBCHEM-ZINC00279560