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PUBCHEM-ZINC05460341

 MMsINC code: MMs03276368
Type: Neutral
Formula: C19H27N2O5+
SMILES:   O(C(C)(C)C)C(=O)[N+]1(CCCC1)C(=O)NC(Cc1ccccc1)C(O)=O
InChI:   InChI=1/C19H26N2O5/c1-19(2,3)26-18(25)21(11-7-8-12-21)17(24)20-15(16(22)23)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3,(H-,20,22,23,24)/p+1/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.40593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.434 g/mol  logS: -3.19131  SlogP: 2.93757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295601  Sterimol/B1: 3.90682  Sterimol/B2: 4.14482  Sterimol/B3: 4.94322
  Sterimol/B4: 7.47384  Sterimol/L: 14.1869 
 
 Surface and Volume Properties
  Accessible surface: 581.519  Positive charged surface: 384.789  Negative charged surface: 196.73  Volume: 350.25
  Hydrophobic surface: 418.3  Hydrophilic surface: 163.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs03276369
PUBCHEM-ZINC05460341