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PUBCHEM-ZINC05425755

 MMsINC code: MMs03266643
Type: Neutral
Formula: C20H21N5O5
SMILES:   O1C(C2OC(OC2C1n1c2ncnc(NC(=O)c3ccccc3)c2nc1)(C)C)CO
InChI:   InChI=1/C20H21N5O5/c1-20(2)29-14-12(8-26)28-19(15(14)30-20)25-10-23-13-16(21-9-22-17(13)25)24-18(27)11-6-4-3-5-7-11/h3-7,9-10,12,14-15,19,26H,8H2,1-2H3,(H,21,22,24,27)/t12-,14+,15+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.418 g/mol  logS: -4.76137  SlogP: 1.5839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0932684  Sterimol/B1: 2.13775  Sterimol/B2: 4.7217  Sterimol/B3: 5.67647
  Sterimol/B4: 7.88151  Sterimol/L: 18.5953 
 
 Surface and Volume Properties
  Accessible surface: 662.382  Positive charged surface: 453.868  Negative charged surface: 208.514  Volume: 366.875
  Hydrophobic surface: 433.247  Hydrophilic surface: 229.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.