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CHEMBLOCK-ZINC04708408

 MMsINC code: MMs00571474
Type: Neutral
Formula: C18H24N2O5
SMILES:   Oc1ccc2n(CC(OC)=O)c(C)c(c2c1CN(C)C)C(OCC)=O
InChI:   InChI=1/C18H24N2O5/c1-6-25-18(23)16-11(2)20(10-15(22)24-5)13-7-8-14(21)12(17(13)16)9-19(3)4/h7-8,21H,6,9-10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.399 g/mol  logS: -2.50879  SlogP: 2.59942  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158261  Sterimol/B1: 2.12132  Sterimol/B2: 3.00203  Sterimol/B3: 5.0354
  Sterimol/B4: 9.57114  Sterimol/L: 14.7904 
 
 Surface and Volume Properties
  Accessible surface: 594.108  Positive charged surface: 438.273  Negative charged surface: 151.004  Volume: 338.5
  Hydrophobic surface: 467.383  Hydrophilic surface: 126.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00571475
CHEMBLOCK-ZINC04708408