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PUBCHEM-ZINC06024349

 MMsINC code: MMs03499263
Type: Neutral
Formula: C16H20FN3
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CN1CCC(CC1)C
InChI:   InChI=1/C16H20FN3/c1-12-6-8-20(9-7-12)11-14-10-18-19-16(14)13-2-4-15(17)5-3-13/h2-5,10,12H,6-9,11H2,1H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.6815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.355 g/mol  logS: -3.6519  SlogP: 3.7141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129742  Sterimol/B1: 2.21973  Sterimol/B2: 4.36292  Sterimol/B3: 4.67518
  Sterimol/B4: 6.64073  Sterimol/L: 13.4158 
 
 Surface and Volume Properties
  Accessible surface: 490.876  Positive charged surface: 334.563  Negative charged surface: 156.313  Volume: 273
  Hydrophobic surface: 404.236  Hydrophilic surface: 86.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03499264
PUBCHEM-ZINC06024349