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PUBCHEM-ZINC03155987

 MMsINC code: MMs03002457
Type: Ionized
Formula: C15H25N2O3+
SMILES:   O(CC(OCC[NH+](C)C)=O)c1cccnc1C(C)(C)C
InChI:   InChI=1/C15H24N2O3/c1-15(2,3)14-12(7-6-8-16-14)20-11-13(18)19-10-9-17(4)5/h6-8H,9-11H2,1-5H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.376 g/mol  logS: -1.37749  SlogP: 0.4456  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0626125  Sterimol/B1: 2.48949  Sterimol/B2: 2.53495  Sterimol/B3: 4.84278
  Sterimol/B4: 7.46163  Sterimol/L: 15.9307 
 
 Surface and Volume Properties
  Accessible surface: 572.536  Positive charged surface: 471.121  Negative charged surface: 101.414  Volume: 301.375
  Hydrophobic surface: 437.608  Hydrophilic surface: 134.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs03002456
PUBCHEM-ZINC03155987