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PUBCHEM-ZINC06161387

MMsINC code: MMs03572691

Type: Neutral
Formula: C19H18FN3
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CN1CCc2c(C1)cccc2
InChI:   InChI=1/C19H18FN3/c20-18-7-5-15(6-8-18)19-17(11-21-22-19)13-23-10-9-14-3-1-2-4-16(14)12-23/h1-8,11H,9-10,12-13H2,(H,21,22)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.1672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.372 g/mol  logS: -4.3343  SlogP: 4.30687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152958  Sterimol/B1: 2.44396  Sterimol/B2: 4.40524  Sterimol/B3: 5.28451
  Sterimol/B4: 6.47921  Sterimol/L: 14.3061 
 
 Surface and Volume Properties
  Accessible surface: 528.864  Positive charged surface: 315.85  Negative charged surface: 213.014  Volume: 299
  Hydrophobic surface: 461.409  Hydrophilic surface: 67.455
 
 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


MMs03572692
PUBCHEM-ZINC06161387