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IBS-ZINC05354045

 MMsINC code: MMs01944292
Type: Neutral
Formula: C19H22N4O6
SMILES:   O(C)c1ccc(cc1O)C1N(NC(C1)=C1C(=O)N(C)C(=O)N(C)C1=O)C(=O)CC
InChI:   InChI=1/C19H22N4O6/c1-5-15(25)23-12(10-6-7-14(29-4)13(24)8-10)9-11(20-23)16-17(26)21(2)19(28)22(3)18(16)27/h6-8,12,20,24H,5,9H2,1-4H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.3653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.407 g/mol  logS: -2.35686  SlogP: 0.9888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140634  Sterimol/B1: 2.39279  Sterimol/B2: 3.96549  Sterimol/B3: 4.64011
  Sterimol/B4: 10.1799  Sterimol/L: 15.7701 
 
 Surface and Volume Properties
  Accessible surface: 651.11  Positive charged surface: 490.741  Negative charged surface: 160.369  Volume: 359.125
  Hydrophobic surface: 456.853  Hydrophilic surface: 194.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.