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PUBCHEM-ZINC05796875

 MMsINC code: MMs03390146
Type: Neutral
Formula: C18H19FN5O3+
SMILES:   Fc1ccc(-n2c3[n+](c4c([nH]3)N(C)C(=O)N(CCCO)C4=O)cc2C)cc1
InChI:   InChI=1/C18H18FN5O3/c1-11-10-23-14-15(21(2)18(27)22(16(14)26)8-3-9-25)20-17(23)24(11)13-6-4-12(19)5-7-13/h4-7,10,25H,3,8-9H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.38 g/mol  logS: -3.78229  SlogP: 1.38602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454259  Sterimol/B1: 2.25644  Sterimol/B2: 2.78198  Sterimol/B3: 4.19553
  Sterimol/B4: 8.67068  Sterimol/L: 18.4605 
 
 Surface and Volume Properties
  Accessible surface: 608.076  Positive charged surface: 429.194  Negative charged surface: 178.882  Volume: 331.75
  Hydrophobic surface: 442.019  Hydrophilic surface: 166.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 4
  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.