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PUBCHEM-ZINC06020690

 MMsINC code: MMs03495817
Type: Neutral
Formula: C18H21FN2O2
SMILES:   FCC(NCC(O)COc1c2c3c([nH]c2ccc1)cccc3)C
InChI:   InChI=1/C18H21FN2O2/c1-12(9-19)20-10-13(22)11-23-17-8-4-7-16-18(17)14-5-2-3-6-15(14)21-16/h2-8,12-13,20-22H,9-11H2,1H3/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.376 g/mol  logS: -3.78714  SlogP: 3.0084  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0322169  Sterimol/B1: 2.27258  Sterimol/B2: 4.80493  Sterimol/B3: 5.6962
  Sterimol/B4: 5.80182  Sterimol/L: 17.1968 
 
 Surface and Volume Properties
  Accessible surface: 589.936  Positive charged surface: 361.896  Negative charged surface: 215.257  Volume: 308.625
  Hydrophobic surface: 460.252  Hydrophilic surface: 129.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03495818
PUBCHEM-ZINC06020690