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PUBCHEM-ZINC03748303

 MMsINC code: MMs03068784
Type: Ionized
Formula: C19H25N2O3-
SMILES:   O(C)c1c(cc(cc1C(C)(C)C)-c1n[nH]c(c1)C(=O)[O-])C(C)(C)C
InChI:   InChI=1/C19H26N2O3/c1-18(2,3)12-8-11(14-10-15(17(22)23)21-20-14)9-13(16(12)24-7)19(4,5)6/h8-10H,1-7H3,(H,20,21)(H,22,23)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.42 g/mol  logS: -6.06151  SlogP: 3.0438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135909  Sterimol/B1: 2.28687  Sterimol/B2: 2.44924  Sterimol/B3: 4.86254
  Sterimol/B4: 9.52079  Sterimol/L: 14.4451 
 
 Surface and Volume Properties
  Accessible surface: 573.124  Positive charged surface: 362.803  Negative charged surface: 210.321  Volume: 337.5
  Hydrophobic surface: 328.691  Hydrophilic surface: 244.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs03068783
PUBCHEM-ZINC03748303