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PUBCHEM-ZINC04202571

 MMsINC code: MMs03098885
Type: Ionized
Formula: C15H21N2O2+
SMILES:   O(C(C)(C)C)C(=O)n1cc(c2c1cccc2)CC[NH3+]
InChI:   InChI=1/C15H20N2O2/c1-15(2,3)19-14(18)17-10-11(8-9-16)12-6-4-5-7-13(12)17/h4-7,10H,8-9,16H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.7009 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.345 g/mol  logS: -2.71655  SlogP: 2.20887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675581  Sterimol/B1: 2.47525  Sterimol/B2: 4.73691  Sterimol/B3: 5.20377
  Sterimol/B4: 6.19524  Sterimol/L: 13.5151 
 
 Surface and Volume Properties
  Accessible surface: 524.545  Positive charged surface: 370.97  Negative charged surface: 149.499  Volume: 272.5
  Hydrophobic surface: 363.502  Hydrophilic surface: 161.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03098884
PUBCHEM-ZINC04202571