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PUBCHEM-ZINC05869686

 MMsINC code: MMs03424654
Type: Neutral
Formula: C22H22FN4O2+
SMILES:   Fc1ccccc1-c1[n+](c2c([nH]1)N(CCCC)C(=O)NC2=O)Cc1ccccc1
InChI:   InChI=1/C22H21FN4O2/c1-2-3-13-26-20-18(21(28)25-22(26)29)27(14-15-9-5-4-6-10-15)19(24-20)16-11-7-8-12-17(16)23/h4-12H,2-3,13-14H2,1H3,(H,25,28,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.442 g/mol  logS: -6.56267  SlogP: 3.8929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208292  Sterimol/B1: 3.16864  Sterimol/B2: 4.60154  Sterimol/B3: 6.0774
  Sterimol/B4: 6.75288  Sterimol/L: 14.0183 
 
 Surface and Volume Properties
  Accessible surface: 635.874  Positive charged surface: 392.802  Negative charged surface: 243.072  Volume: 370.375
  Hydrophobic surface: 479.152  Hydrophilic surface: 156.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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.