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ANALYTICONDISCOVERY-ZINC03842163

 MMsINC code: MMs00028926
Type: Neutral
Formula: C19H26N4O6
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)C)C(=O)COC)Cc1cccnc1)C
InChI:   InChI=1/C19H26N4O6/c1-13(24)22-7-8-23(17(25)12-28-2)16(11-22)18(26)21-15(19(27)29-3)9-14-5-4-6-20-10-14/h4-6,10,15-16H,7-9,11-12H2,1-3H3,(H,21,26)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.439 g/mol  logS: -1.17451  SlogP: -1.01243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133432  Sterimol/B1: 3.32812  Sterimol/B2: 4.21368  Sterimol/B3: 4.62768
  Sterimol/B4: 9.27487  Sterimol/L: 14.4987 
 
 Surface and Volume Properties
  Accessible surface: 660.611  Positive charged surface: 511.446  Negative charged surface: 149.166  Volume: 378.25
  Hydrophobic surface: 540.682  Hydrophilic surface: 119.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.