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PUBCHEM-ZINC06056918

 MMsINC code: MMs03516871
Type: Neutral
Formula: C20H24FN7O2+2
SMILES:   Fc1ccc(cc1)C[n+]1c2c([nH]c1NCCC[n+]1cc[nH]c1)N(C)C(=O)N(C)C2
=O
InChI:   InChI=1/C20H22FN7O2/c1-25-17-16(18(29)26(2)20(25)30)28(12-14-4-6-15(21)7-5-14)19(24-17)23-8-3-10-27-11-9-22-13-27/h4-7,9,11,13H,3,8,10,12H2,1-2H3,(H,23,24,29)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.3543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.457 g/mol  logS: -3.59497  SlogP: 1.782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623406  Sterimol/B1: 2.24178  Sterimol/B2: 2.55716  Sterimol/B3: 4.98126
  Sterimol/B4: 10.8857  Sterimol/L: 18.2133 
 
 Surface and Volume Properties
  Accessible surface: 681.975  Positive charged surface: 540.839  Negative charged surface: 141.136  Volume: 381.375
  Hydrophobic surface: 473.79  Hydrophilic surface: 208.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 6
  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.