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PUBCHEM-ZINC06024461

 MMsINC code: MMs03499392
Type: Neutral
Formula: C16H23FN4
SMILES:   Fc1ccc(cc1)-c1[nH]ncc1CNCCN(CC)CC
InChI:   InChI=1/C16H23FN4/c1-3-21(4-2)10-9-18-11-14-12-19-20-16(14)13-5-7-15(17)8-6-13/h5-8,12,18H,3-4,9-11H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.386 g/mol  logS: -2.80389  SlogP: 2.9136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743636  Sterimol/B1: 2.41359  Sterimol/B2: 3.56222  Sterimol/B3: 4.61099
  Sterimol/B4: 7.98782  Sterimol/L: 14.2456 
 
 Surface and Volume Properties
  Accessible surface: 549.759  Positive charged surface: 377.668  Negative charged surface: 172.09  Volume: 298.625
  Hydrophobic surface: 426.978  Hydrophilic surface: 122.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03499393
PUBCHEM-ZINC06024461