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ENAMINE-ZINC03326271

 MMsINC code: MMs01373389
Type: Neutral
Formula: C24H20N6O4
SMILES:   O(C)c1c(OC)cc(cc1OC)-c1nc2c(cccc2)c(c1)C(=O)Nc1ncnc2[nH]cnc1
2
InChI:   InChI=1/C24H20N6O4/c1-32-18-8-13(9-19(33-2)21(18)34-3)17-10-15(14-6-4-5-7-16(14)29-17)24(31)30-23-20-22(26-11-25-20)27-12-28-23/h4-12H,1-3H3,(H2,25,26,27,28,30,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.462 g/mol  logS: -6.88805  SlogP: 3.8462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118896  Sterimol/B1: 2.34097  Sterimol/B2: 3.26867  Sterimol/B3: 6.98405
  Sterimol/B4: 7.67667  Sterimol/L: 17.5147 
 
 Surface and Volume Properties
  Accessible surface: 726.143  Positive charged surface: 545.392  Negative charged surface: 169.68  Volume: 410.625
  Hydrophobic surface: 545.361  Hydrophilic surface: 180.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 9  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: 0
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Ions/Tautomers related molecules: no related molecules available.