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PUBCHEM-ZINC05606633

 MMsINC code: MMs03323077
Type: Neutral
Formula: C20H22N2O5
SMILES:   O1C2C(OC(OC2)c2ccccc2)C(N=Nc2ccccc2)C(O)C1OC
InChI:   InChI=1/C20H22N2O5/c1-24-20-17(23)16(22-21-14-10-6-3-7-11-14)18-15(26-20)12-25-19(27-18)13-8-4-2-5-9-13/h2-11,15-20,23H,12H2,1H3/b22-21-/t15-,16-,17+,18-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.405 g/mol  logS: -3.64888  SlogP: 3.0808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125962  Sterimol/B1: 2.69642  Sterimol/B2: 3.44906  Sterimol/B3: 5.31018
  Sterimol/B4: 7.62988  Sterimol/L: 15.9798 
 
 Surface and Volume Properties
  Accessible surface: 590.963  Positive charged surface: 380.047  Negative charged surface: 210.916  Volume: 346.125
  Hydrophobic surface: 520.957  Hydrophilic surface: 70.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.