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PUBCHEM-ZINC05762839

 MMsINC code: MMs03376201
Type: Neutral
Formula: C17H18FN3O
SMILES:   Fc1ccc(cc1)CNc1ncccc1C(=O)N1CCCC1
InChI:   InChI=1/C17H18FN3O/c18-14-7-5-13(6-8-14)12-20-16-15(4-3-9-19-16)17(22)21-10-1-2-11-21/h3-9H,1-2,10-12H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.7363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.349 g/mol  logS: -2.88986  SlogP: 3.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893426  Sterimol/B1: 2.92008  Sterimol/B2: 3.35149  Sterimol/B3: 3.85222
  Sterimol/B4: 8.4967  Sterimol/L: 14.4345 
 
 Surface and Volume Properties
  Accessible surface: 550.989  Positive charged surface: 371.988  Negative charged surface: 179.001  Volume: 288.5
  Hydrophobic surface: 499.513  Hydrophilic surface: 51.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.