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ASINEX-ZINC00823615

 MMsINC code: MMs00182015
Type: Neutral
Formula: C19H24N2O5
SMILES:   O(C(=O)C=1C(NC(=O)NC=1C)c1cc(OC)c(O)cc1)C1CCCC1C
InChI:   InChI=1/C19H24N2O5/c1-10-5-4-6-14(10)26-18(23)16-11(2)20-19(24)21-17(16)12-7-8-13(22)15(9-12)25-3/h7-10,14,17,22H,4-6H2,1-3H3,(H2,20,21,24)/t10-,14-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.41 g/mol  logS: -3.36368  SlogP: 2.856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.224462  Sterimol/B1: 4.14004  Sterimol/B2: 4.15879  Sterimol/B3: 4.63207
  Sterimol/B4: 8.74544  Sterimol/L: 13.5337 
 
 Surface and Volume Properties
  Accessible surface: 582.549  Positive charged surface: 399.941  Negative charged surface: 182.608  Volume: 339.75
  Hydrophobic surface: 389.505  Hydrophilic surface: 193.044
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.