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ASINEX-ZINC00845630

 MMsINC code: MMs00189821
Type: Neutral
Formula: C20H21N3O5
SMILES:   O(C)c1cc(ccc1O)C1NC(=O)NC(C)=C1C(=O)Nc1ccc(OC)cc1
InChI:   InChI=1/C20H21N3O5/c1-11-17(19(25)22-13-5-7-14(27-2)8-6-13)18(23-20(26)21-11)12-4-9-15(24)16(10-12)28-3/h4-10,18,24H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.84463  SlogP: 2.7715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146058  Sterimol/B1: 2.1192  Sterimol/B2: 3.95675  Sterimol/B3: 4.37671
  Sterimol/B4: 10.1685  Sterimol/L: 15.9478 
 
 Surface and Volume Properties
  Accessible surface: 629.622  Positive charged surface: 426.362  Negative charged surface: 203.26  Volume: 354.125
  Hydrophobic surface: 435.83  Hydrophilic surface: 193.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.