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PUBCHEM-ZINC06082215

 MMsINC code: MMs03533459
Type: Neutral
Formula: C19H23N3O6
SMILES:   O=C1N(C)C(=O)N(CC(C)C)C(N)=C1C(=O)COC(=O)c1ccc(cc1)CO
InChI:   InChI=1/C19H23N3O6/c1-11(2)8-22-16(20)15(17(25)21(3)19(22)27)14(24)10-28-18(26)13-6-4-12(9-23)5-7-13/h4-7,11,23H,8-10,20H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.408 g/mol  logS: -3.26597  SlogP: 0.8915  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0221962  Sterimol/B1: 2.45698  Sterimol/B2: 4.28113  Sterimol/B3: 4.53996
  Sterimol/B4: 6.10116  Sterimol/L: 19.8322 
 
 Surface and Volume Properties
  Accessible surface: 643.99  Positive charged surface: 446.462  Negative charged surface: 197.528  Volume: 357
  Hydrophobic surface: 393.683  Hydrophilic surface: 250.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.