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IBS-ZINC05350518

 MMsINC code: MMs01943636
Type: Neutral
Formula: C17H23N3O2
SMILES:   O(C)c1cc2c([nH]c(C(=O)N3CCN(CC3)CC)c2C)cc1
InChI:   InChI=1/C17H23N3O2/c1-4-19-7-9-20(10-8-19)17(21)16-12(2)14-11-13(22-3)5-6-15(14)18-16/h5-6,11,18H,4,7-10H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.39 g/mol  logS: -2.45263  SlogP: 2.26262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.077598  Sterimol/B1: 2.55138  Sterimol/B2: 2.78343  Sterimol/B3: 4.84492
  Sterimol/B4: 5.41633  Sterimol/L: 18.0007 
 
 Surface and Volume Properties
  Accessible surface: 554.854  Positive charged surface: 408.829  Negative charged surface: 141.698  Volume: 301.125
  Hydrophobic surface: 464.945  Hydrophilic surface: 89.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs01943637
IBS-ZINC05350518