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IBS-ZINC02195286

 MMsINC code: MMs01798653
Type: Neutral
Formula: C16H19N3O3
SMILES:   O(C)c1cc2[nH]c3c(N=CN(CCCOCC)C3=O)c2cc1
InChI:   InChI=1/C16H19N3O3/c1-3-22-8-4-7-19-10-17-14-12-6-5-11(21-2)9-13(12)18-15(14)16(19)20/h5-6,9-10,18H,3-4,7-8H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.1765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.346 g/mol  logS: -3.14656  SlogP: 2.7187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423169  Sterimol/B1: 2.23106  Sterimol/B2: 3.39301  Sterimol/B3: 4.62835
  Sterimol/B4: 5.37701  Sterimol/L: 20.466 
 
 Surface and Volume Properties
  Accessible surface: 567.881  Positive charged surface: 418.344  Negative charged surface: 144.242  Volume: 290.625
  Hydrophobic surface: 429.411  Hydrophilic surface: 138.47
 
 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: no related molecules available.