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ENAMINE-ZINC03480344

 MMsINC code: MMs01465725
Type: Neutral
Formula: C21H22N2O4
SMILES:   O(C)c1ccc(cc1CN1C(=O)C(NC1=O)CCc1ccccc1)C(=O)C
InChI:   InChI=1/C21H22N2O4/c1-14(24)16-9-11-19(27-2)17(12-16)13-23-20(25)18(22-21(23)26)10-8-15-6-4-3-5-7-15/h3-7,9,11-12,18H,8,10,13H2,1-2H3,(H,22,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.417 g/mol  logS: -4.19618  SlogP: 3.21737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434685  Sterimol/B1: 2.42961  Sterimol/B2: 2.9342  Sterimol/B3: 4.46416
  Sterimol/B4: 8.79377  Sterimol/L: 18.7271 
 
 Surface and Volume Properties
  Accessible surface: 638.154  Positive charged surface: 406.965  Negative charged surface: 231.189  Volume: 351.75
  Hydrophobic surface: 506.1  Hydrophilic surface: 132.054
 
 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.