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ENAMINE-ZINC06886834

 MMsINC code: MMs01711412
Type: Neutral
Formula: C25H26N2O4
SMILES:   O(CC)c1ccccc1NC(=O)COC(=O)c1c2CC(CCc2nc2c1cccc2)C
InChI:   InChI=1/C25H26N2O4/c1-3-30-22-11-7-6-10-21(22)27-23(28)15-31-25(29)24-17-8-4-5-9-19(17)26-20-13-12-16(2)14-18(20)24/h4-11,16H,3,12-15H2,1-2H3,(H,27,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.493 g/mol  logS: -6.3332  SlogP: 4.55374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817431  Sterimol/B1: 2.37927  Sterimol/B2: 4.52407  Sterimol/B3: 6.82433
  Sterimol/B4: 8.60224  Sterimol/L: 17.8371 
 
 Surface and Volume Properties
  Accessible surface: 747.022  Positive charged surface: 483.467  Negative charged surface: 258.429  Volume: 405.125
  Hydrophobic surface: 608.471  Hydrophilic surface: 138.551
 
 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.