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ENAMINE-ZINC02627168

 MMsINC code: MMs01259601
Type: Neutral
Formula: C24H26N2O4
SMILES:   O(C)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(OCC(=O)NC(CC)CC)=O
InChI:   InChI=1/C24H26N2O4/c1-4-17(5-2)25-23(27)15-30-24(28)20-14-22(16-10-12-18(29-3)13-11-16)26-21-9-7-6-8-19(20)21/h6-14,17H,4-5,15H2,1-3H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.482 g/mol  logS: -6.03124  SlogP: 4.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449176  Sterimol/B1: 2.45709  Sterimol/B2: 5.90989  Sterimol/B3: 6.32836
  Sterimol/B4: 9.87326  Sterimol/L: 17.231 
 
 Surface and Volume Properties
  Accessible surface: 726.003  Positive charged surface: 474.942  Negative charged surface: 240.49  Volume: 402.375
  Hydrophobic surface: 595.383  Hydrophilic surface: 130.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.