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NCID-ZINC05889725

 MMsINC code: MMs02510451
Type: Neutral
Formula: C22H22N4O6
SMILES:   OC1(N(C)C(=O)C(N(C)C1=O)Cc1c2c([nH]c1)cccc2[N+](=O)[O-])Cc1c
c(O)ccc1
InChI:   InChI=1/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3/t18-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=204.639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.44 g/mol  logS: -4.10288  SlogP: 1.55444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719565  Sterimol/B1: 2.4833  Sterimol/B2: 4.93952  Sterimol/B3: 4.97554
  Sterimol/B4: 6.85092  Sterimol/L: 16.9109 
 
 Surface and Volume Properties
  Accessible surface: 616.414  Positive charged surface: 378.653  Negative charged surface: 235.246  Volume: 384.375
  Hydrophobic surface: 414.059  Hydrophilic surface: 202.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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.