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PUBCHEM-ZINC05632951

 MMsINC code: MMs03330232
Type: Ionized
Formula: C19H26N3O6-
SMILES:   O=C(NC(CC(C)C)C(=O)NC(CC(C)C)C(=O)[O-])c1ccc([N+](=O)[O-])cc
1
InChI:   InChI=1/C19H27N3O6/c1-11(2)9-15(18(24)21-16(19(25)26)10-12(3)4)20-17(23)13-5-7-14(8-6-13)22(27)28/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,20,23)(H,21,24)(H,25,26)/p-1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.8091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.432 g/mol  logS: -5.86894  SlogP: 1.0201  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909002  Sterimol/B1: 2.18453  Sterimol/B2: 2.47916  Sterimol/B3: 4.94416
  Sterimol/B4: 10.9255  Sterimol/L: 17.1234 
 
 Surface and Volume Properties
  Accessible surface: 674.907  Positive charged surface: 367.171  Negative charged surface: 307.736  Volume: 373.875
  Hydrophobic surface: 394.353  Hydrophilic surface: 280.554
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs03330231
PUBCHEM-ZINC05632951