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PUBCHEM-ZINC06487892

 MMsINC code: MMs03762714
Type: Neutral
Formula: C21H24N4O4
SMILES:   OC(C(O)C(O)CO)c1nn(c2nc3C=C(C)C(Cc3nc12)C)-c1ccccc1
InChI:   InChI=1/C21H24N4O4/c1-11-8-14-15(9-12(11)2)23-21-18(22-14)17(20(29)19(28)16(27)10-26)24-25(21)13-6-4-3-5-7-13/h3-7,9,11,16,19-20,26-29H,8,10H2,1-2H3/t11-,16-,19-,20+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.447 g/mol  logS: -3.088  SlogP: 1.25397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910351  Sterimol/B1: 2.09099  Sterimol/B2: 2.62602  Sterimol/B3: 5.23826
  Sterimol/B4: 10.9905  Sterimol/L: 16.7123 
 
 Surface and Volume Properties
  Accessible surface: 672.253  Positive charged surface: 439.546  Negative charged surface: 232.707  Volume: 369
  Hydrophobic surface: 472.514  Hydrophilic surface: 199.739
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules: no related molecules available.