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PUBCHEM-ZINC05543186

 MMsINC code: MMs03302690
Type: Neutral
Formula: C22H26N6O5
SMILES:   O(CCCNc1ccc([N+](=O)[O-])cc1)c1c(OC)cc(cc1OC)Cc1cnc(nc1N)N
InChI:   InChI=1/C22H26N6O5/c1-31-18-11-14(10-15-13-26-22(24)27-21(15)23)12-19(32-2)20(18)33-9-3-8-25-16-4-6-17(7-5-16)28(29)30/h4-7,11-13,25H,3,8-10H2,1-2H3,(H4,23,24,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.93 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.487 g/mol  logS: -5.17937  SlogP: 3.03817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445454  Sterimol/B1: 2.34936  Sterimol/B2: 3.83988  Sterimol/B3: 4.21646
  Sterimol/B4: 9.50412  Sterimol/L: 23.8911 
 
 Surface and Volume Properties
  Accessible surface: 767.345  Positive charged surface: 541.864  Negative charged surface: 225.481  Volume: 419
  Hydrophobic surface: 491.523  Hydrophilic surface: 275.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.