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ENAMINE-ZINC03319081

 MMsINC code: MMs01369020
Type: Neutral
Formula: C22H24N2O5
SMILES:   O(C(C(=O)Nc1cc(ccc1)C(=O)C)C)C(=O)CNC(=O)c1cc(cc(c1)C)C
InChI:   InChI=1/C22H24N2O5/c1-13-8-14(2)10-18(9-13)22(28)23-12-20(26)29-16(4)21(27)24-19-7-5-6-17(11-19)15(3)25/h5-11,16H,12H2,1-4H3,(H,23,28)(H,24,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.443 g/mol  logS: -5.52293  SlogP: 2.80624  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238668  Sterimol/B1: 1.969  Sterimol/B2: 2.89802  Sterimol/B3: 4.78763
  Sterimol/B4: 7.31759  Sterimol/L: 22.1979 
 
 Surface and Volume Properties
  Accessible surface: 724.712  Positive charged surface: 425.995  Negative charged surface: 298.717  Volume: 382.875
  Hydrophobic surface: 543.741  Hydrophilic surface: 180.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.