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ANALYTICONDISCOVERY-ZINC05397699

 MMsINC code: MMs00036075
Type: Neutral
Formula: C18H24N4O6
SMILES:   O(C(=O)C(NC(=O)C1N(CCN(C1)C(=O)c1cccnc1)C(=O)COC)C)C
InChI:   InChI=1/C18H24N4O6/c1-12(18(26)28-3)20-16(24)14-10-21(7-8-22(14)15(23)11-27-2)17(25)13-5-4-6-19-9-13/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,20,24)/t12-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.412 g/mol  logS: -1.43289  SlogP: -0.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046768  Sterimol/B1: 3.09837  Sterimol/B2: 3.64253  Sterimol/B3: 6.0383
  Sterimol/B4: 7.1642  Sterimol/L: 18.7144 
 
 Surface and Volume Properties
  Accessible surface: 666.743  Positive charged surface: 523.554  Negative charged surface: 143.19  Volume: 357
  Hydrophobic surface: 510.085  Hydrophilic surface: 156.658
 
 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.