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ASINEX-ZINC04884851

 MMsINC code: MMs00393841
Type: Neutral
Formula: C20H26N2O5
SMILES:   O(C)c1ccc(cc1)C1NC(C2C1C(=O)N(CC)C2=O)(CC)C(OCC)=O
InChI:   InChI=1/C20H26N2O5/c1-5-20(19(25)27-7-3)15-14(17(23)22(6-2)18(15)24)16(21-20)12-8-10-13(26-4)11-9-12/h8-11,14-16,21H,5-7H2,1-4H3/t14-,15-,16-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.437 g/mol  logS: -3.03186  SlogP: 1.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165037  Sterimol/B1: 2.24745  Sterimol/B2: 4.65351  Sterimol/B3: 6.50965
  Sterimol/B4: 6.55512  Sterimol/L: 15.5363 
 
 Surface and Volume Properties
  Accessible surface: 602.614  Positive charged surface: 424.037  Negative charged surface: 178.577  Volume: 356.875
  Hydrophobic surface: 449.824  Hydrophilic surface: 152.79
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.