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ENAMINE-ZINC06579820

 MMsINC code: MMs01676527
Type: Neutral
Formula: C20H19N3O5
SMILES:   O1c2cc(ccc2OC1)C1NC(=O)NC(C)=C1C(=O)Nc1ccccc1OC
InChI:   InChI=1/C20H19N3O5/c1-11-17(19(24)22-13-5-3-4-6-14(13)26-2)18(23-20(25)21-11)12-7-8-15-16(9-12)28-10-27-15/h3-9,18H,10H2,1-2H3,(H,22,24)(H2,21,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.31 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -4.1113  SlogP: 2.786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213115  Sterimol/B1: 2.2795  Sterimol/B2: 3.46159  Sterimol/B3: 4.79976
  Sterimol/B4: 10.1924  Sterimol/L: 14.2517 
 
 Surface and Volume Properties
  Accessible surface: 586.578  Positive charged surface: 381.674  Negative charged surface: 204.904  Volume: 343
  Hydrophobic surface: 417.121  Hydrophilic surface: 169.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.