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CHEMSTAR-ZINC04017576

 MMsINC code: MMs01088199
Type: Neutral
Formula: C21H28N2O6
SMILES:   O=C1N(CCC1)CC(C(OC(=O)c1ccccc1)C(=O)NCC(OCC)=O)(C)C
InChI:   InChI=1/C21H28N2O6/c1-4-28-17(25)13-22-19(26)18(29-20(27)15-9-6-5-7-10-15)21(2,3)14-23-12-8-11-16(23)24/h5-7,9-10,18H,4,8,11-14H2,1-3H3,(H,22,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.463 g/mol  logS: -3.57898  SlogP: 1.5399  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.116905  Sterimol/B1: 3.25352  Sterimol/B2: 4.37832  Sterimol/B3: 4.95033
  Sterimol/B4: 5.89656  Sterimol/L: 19.207 
 
 Surface and Volume Properties
  Accessible surface: 639.403  Positive charged surface: 433.06  Negative charged surface: 206.344  Volume: 384.375
  Hydrophobic surface: 480.012  Hydrophilic surface: 159.391
 
 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.