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IBS-ZINC05253107

 MMsINC code: MMs01935165
Type: Ionized
Formula: C19H25N2O4+
SMILES:   O(C)c1cc2c([nH]cc2C(=O)C[NH+]2CCC(CC2)C(OCC)=O)cc1
InChI:   InChI=1/C19H24N2O4/c1-3-25-19(23)13-6-8-21(9-7-13)12-18(22)16-11-20-17-5-4-14(24-2)10-15(16)17/h4-5,10-11,13,20H,3,6-9,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.1796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.419 g/mol  logS: -2.94781  SlogP: 1.2172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434019  Sterimol/B1: 2.25354  Sterimol/B2: 4.08697  Sterimol/B3: 5.10276
  Sterimol/B4: 6.55188  Sterimol/L: 19.2861 
 
 Surface and Volume Properties
  Accessible surface: 640.936  Positive charged surface: 470.611  Negative charged surface: 164.646  Volume: 343.25
  Hydrophobic surface: 491.598  Hydrophilic surface: 149.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01935164
IBS-ZINC05253107