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PUBCHEM-ZINC05890406

 MMsINC code: MMs03431386
Type: Neutral
Formula: C19H24N6O4
SMILES:   O(C)c1c(OC)cc(N(CC2=CNc3nc(nc(N)c3C2C)N)C=O)cc1OC
InChI:   InChI=1/C19H24N6O4/c1-10-11(7-22-18-15(10)17(20)23-19(21)24-18)8-25(9-26)12-5-13(27-2)16(29-4)14(6-12)28-3/h5-7,9-10H,8H2,1-4H3,(H5,20,21,22,23,24)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.6203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.439 g/mol  logS: -3.66933  SlogP: 1.7427  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12142  Sterimol/B1: 2.32325  Sterimol/B2: 4.3449  Sterimol/B3: 4.8045
  Sterimol/B4: 8.69283  Sterimol/L: 15.9799 
 
 Surface and Volume Properties
  Accessible surface: 655.906  Positive charged surface: 527.095  Negative charged surface: 128.811  Volume: 368.875
  Hydrophobic surface: 358.355  Hydrophilic surface: 297.551
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.