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ENAMINE-ZINC03600564

 MMsINC code: MMs01521018
Type: Neutral
Formula: C21H20N2O4
SMILES:   O=C1N(Cc2ccc(cc2)C(OC)=O)C(=O)NC12CCCc1c2cccc1
InChI:   InChI=1/C21H20N2O4/c1-27-18(24)16-10-8-14(9-11-16)13-23-19(25)21(22-20(23)26)12-4-6-15-5-2-3-7-17(15)21/h2-3,5,7-11H,4,6,12-13H2,1H3,(H,22,26)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.401 g/mol  logS: -4.85288  SlogP: 3.33467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0764497  Sterimol/B1: 2.80022  Sterimol/B2: 3.36486  Sterimol/B3: 4.97286
  Sterimol/B4: 6.27787  Sterimol/L: 18.2797 
 
 Surface and Volume Properties
  Accessible surface: 608.022  Positive charged surface: 389.03  Negative charged surface: 218.992  Volume: 342.125
  Hydrophobic surface: 486.717  Hydrophilic surface: 121.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.