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PUBCHEM-ZINC06520361

 MMsINC code: MMs03778834
Type: Neutral
Formula: C22H22N4O4
SMILES:   Oc1c(\C=N\c2ccccc2\N=C\c2c(O)c(ncc2CO)C)c(cnc1C)CO
InChI:   InChI=1/C22H22N4O4/c1-13-21(29)17(15(11-27)7-23-13)9-25-19-5-3-4-6-20(19)26-10-18-16(12-28)8-24-14(2)22(18)30/h3-10,27-30H,11-12H2,1-2H3/b25-9+,26-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.442 g/mol  logS: -2.163  SlogP: 3.52324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140978  Sterimol/B1: 2.20878  Sterimol/B2: 2.44264  Sterimol/B3: 7.15381
  Sterimol/B4: 10.5808  Sterimol/L: 16.5044 
 
 Surface and Volume Properties
  Accessible surface: 691.896  Positive charged surface: 502.644  Negative charged surface: 189.252  Volume: 385.5
  Hydrophobic surface: 499.324  Hydrophilic surface: 192.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.