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NCID-ZINC04934739

 MMsINC code: MMs02417342
Type: Neutral
Formula: C19H28N4O6
SMILES:   O(C(=O)C(NC(=O)c1ccc(N=NN(CCO)C)cc1)CCC(OCC)=O)CC
InChI:   InChI=1/C19H28N4O6/c1-4-28-17(25)11-10-16(19(27)29-5-2)20-18(26)14-6-8-15(9-7-14)21-22-23(3)12-13-24/h6-9,16,24H,4-5,10-13H2,1-3H3,(H,20,26)/b22-21+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -2.72473  SlogP: 1.6142  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0680735  Sterimol/B1: 2.25581  Sterimol/B2: 4.15303  Sterimol/B3: 4.76854
  Sterimol/B4: 12.949  Sterimol/L: 18.8677 
 
 Surface and Volume Properties
  Accessible surface: 775.803  Positive charged surface: 564.155  Negative charged surface: 211.648  Volume: 392.25
  Hydrophobic surface: 585.156  Hydrophilic surface: 190.647
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.