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PUBCHEM-ZINC05898830

 MMsINC code: MMs03434985
Type: Neutral
Formula: C22H21N4O2+
SMILES:   O(C(=O)C1C([n+]2c3c([nH]c2NC1=C)cccc3)c1c2c([nH]c1)cccc2)CC
InChI:   InChI=1/C22H20N4O2/c1-3-28-21(27)19-13(2)24-22-25-17-10-6-7-11-18(17)26(22)20(19)15-12-23-16-9-5-4-8-14(15)16/h4-12,19-20,23H,2-3H2,1H3,(H,24,25)/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.0543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.436 g/mol  logS: -5.33268  SlogP: 3.7401  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.268514  Sterimol/B1: 3.21012  Sterimol/B2: 3.28109  Sterimol/B3: 6.23143
  Sterimol/B4: 8.62516  Sterimol/L: 15.3776 
 
 Surface and Volume Properties
  Accessible surface: 621.895  Positive charged surface: 398.718  Negative charged surface: 220.828  Volume: 357.625
  Hydrophobic surface: 450.88  Hydrophilic surface: 171.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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.