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PUBCHEM-ZINC05731029

 MMsINC code: MMs03363021
Type: Neutral
Formula: C19H25FN2
SMILES:   Fc1cc(ccc1)CN1CCN(CC1)CC1C2CC(C1)C=C2
InChI:   InChI=1/C19H25FN2/c20-19-3-1-2-16(12-19)13-21-6-8-22(9-7-21)14-18-11-15-4-5-17(18)10-15/h1-5,12,15,17-18H,6-11,13-14H2/t15-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.273 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.421 g/mol  logS: -3.02127  SlogP: 3.4219  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789192  Sterimol/B1: 2.47915  Sterimol/B2: 3.02141  Sterimol/B3: 4.20401
  Sterimol/B4: 6.72831  Sterimol/L: 15.948 
 
 Surface and Volume Properties
  Accessible surface: 560.271  Positive charged surface: 408.381  Negative charged surface: 151.89  Volume: 312.25
  Hydrophobic surface: 522.582  Hydrophilic surface: 37.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs03363022
PUBCHEM-ZINC05731029