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ASINEX-ZINC00077382

MMsINC code: MMs00070345

Type: Neutral
Formula: C19H20N2O4
SMILES:   O(C)c1ccc(N2C(=O)C(Nc3ccc(cc3)CCO)CC2=O)cc1
InChI:   InChI=1/C19H20N2O4/c1-25-16-8-6-15(7-9-16)21-18(23)12-17(19(21)24)20-14-4-2-13(3-5-14)10-11-22/h2-9,17,20,22H,10-12H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.379 g/mol  logS: -3.37272  SlogP: 1.97397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546498  Sterimol/B1: 2.20413  Sterimol/B2: 2.9535  Sterimol/B3: 4.23617
  Sterimol/B4: 6.78504  Sterimol/L: 20.2066 
 
 Surface and Volume Properties
  Accessible surface: 609.092  Positive charged surface: 398.9  Negative charged surface: 210.192  Volume: 324
  Hydrophobic surface: 465.761  Hydrophilic surface: 143.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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: no related molecules available.