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ENAMINE-ZINC06552342

 MMsINC code: MMs01672151
Type: Neutral
Formula: C24H24N2O4
SMILES:   O(CC)c1ncccc1C(OCC(=O)NC(C)c1ccc(cc1)-c1ccccc1)=O
InChI:   InChI=1/C24H24N2O4/c1-3-29-23-21(10-7-15-25-23)24(28)30-16-22(27)26-17(2)18-11-13-20(14-12-18)19-8-5-4-6-9-19/h4-15,17H,3,16H2,1-2H3,(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.164 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -5.89138  SlogP: 4.277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299521  Sterimol/B1: 2.07256  Sterimol/B2: 3.75921  Sterimol/B3: 4.03511
  Sterimol/B4: 8.73141  Sterimol/L: 21.9413 
 
 Surface and Volume Properties
  Accessible surface: 737.687  Positive charged surface: 458.916  Negative charged surface: 267.956  Volume: 397.625
  Hydrophobic surface: 609.154  Hydrophilic surface: 128.533
 
 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.