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PUBCHEM-ZINC00214815

 MMsINC code: MMs02640525
Type: Neutral
Formula: C17H25FN2
SMILES:   Fc1cc(ccc1)CN1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C17H25FN2/c18-16-6-4-5-15(13-16)14-19-11-7-17(8-12-19)20-9-2-1-3-10-20/h4-6,13,17H,1-3,7-12,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.0881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.399 g/mol  logS: -2.75573  SlogP: 3.5424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793707  Sterimol/B1: 2.61658  Sterimol/B2: 2.90262  Sterimol/B3: 4.69772
  Sterimol/B4: 6.07837  Sterimol/L: 15.6628 
 
 Surface and Volume Properties
  Accessible surface: 527.307  Positive charged surface: 391.877  Negative charged surface: 135.429  Volume: 286.75
  Hydrophobic surface: 519.479  Hydrophilic surface: 7.828
 
 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


MMs02640526
PUBCHEM-ZINC00214815