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NCID-ZINC01670816

 MMsINC code: MMs02306841
Type: Neutral
Formula: C19H24N4O6
SMILES:   O(C(=O)c1c(C)c([nH]c1Cc1[nH]c(\C=N\O)c(C)c1C(OCC)=O)\C=N\O)C
C
InChI:   InChI=1/C19H24N4O6/c1-5-28-18(24)16-10(3)14(8-20-26)22-12(16)7-13-17(19(25)29-6-2)11(4)15(23-13)9-21-27/h8-9,22-23,26-27H,5-7H2,1-4H3/b20-8+,21-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.423 g/mol  logS: -2.06741  SlogP: 2.52001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171021  Sterimol/B1: 2.88065  Sterimol/B2: 4.95455  Sterimol/B3: 5.36011
  Sterimol/B4: 10.0503  Sterimol/L: 13.9763 
 
 Surface and Volume Properties
  Accessible surface: 684.593  Positive charged surface: 446.853  Negative charged surface: 237.74  Volume: 375.375
  Hydrophobic surface: 368.375  Hydrophilic surface: 316.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules: no related molecules available.