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PUBCHEM-ZINC03736310

 MMsINC code: MMs03063801
Type: Neutral
Formula: C18H17FN2
SMILES:   Fc1cc(ccc1)C1NCCc2c1[nH]c1c2cc(cc1)C
InChI:   InChI=1/C18H17FN2/c1-11-5-6-16-15(9-11)14-7-8-20-17(18(14)21-16)12-3-2-4-13(19)10-12/h2-6,9-10,17,20-21H,7-8H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.346 g/mol  logS: -4.28887  SlogP: 3.94599  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103189  Sterimol/B1: 3.92493  Sterimol/B2: 4.05165  Sterimol/B3: 4.17575
  Sterimol/B4: 6.17874  Sterimol/L: 14.4726 
 
 Surface and Volume Properties
  Accessible surface: 513.566  Positive charged surface: 310.526  Negative charged surface: 197.412  Volume: 274.5
  Hydrophobic surface: 480.841  Hydrophilic surface: 32.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03063802
PUBCHEM-ZINC03736310