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ENAMINE-ZINC04468826

 MMsINC code: MMs01539471
Type: Neutral
Formula: C20H18N2O4
SMILES:   O1c2cc(ccc2OC1)CN1C(=O)C2(NC1=O)CCCc1c2cccc1
InChI:   InChI=1/C20H18N2O4/c23-18-20(9-3-5-14-4-1-2-6-15(14)20)21-19(24)22(18)11-13-7-8-16-17(10-13)26-12-25-16/h1-2,4,6-8,10H,3,5,9,11-12H2,(H,21,24)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.374 g/mol  logS: -4.42625  SlogP: 3.27677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107459  Sterimol/B1: 2.57995  Sterimol/B2: 3.39119  Sterimol/B3: 5.32747
  Sterimol/B4: 6.10802  Sterimol/L: 16.2013 
 
 Surface and Volume Properties
  Accessible surface: 560.88  Positive charged surface: 351.666  Negative charged surface: 209.214  Volume: 319.5
  Hydrophobic surface: 424.932  Hydrophilic surface: 135.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.