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CHEMBRIDGE-ZINC01108832

 MMsINC code: MMs00661032
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1CCCC1CNC(=O)C1=CC2=C(N(C1=O)c1ccc(cc1)C)CCCC2=O
InChI:   InChI=1/C22H24N2O4/c1-14-7-9-15(10-8-14)24-19-5-2-6-20(25)17(19)12-18(22(24)27)21(26)23-13-16-4-3-11-28-16/h7-10,12,16H,2-6,11,13H2,1H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -4.5135  SlogP: 2.57032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0536474  Sterimol/B1: 2.17762  Sterimol/B2: 3.577  Sterimol/B3: 3.64022
  Sterimol/B4: 11.6432  Sterimol/L: 16.4613 
 
 Surface and Volume Properties
  Accessible surface: 655.94  Positive charged surface: 449.995  Negative charged surface: 205.945  Volume: 364
  Hydrophobic surface: 548.422  Hydrophilic surface: 107.518
 
 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.