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ENAMINE-ZINC03537378

 MMsINC code: MMs01496849
Type: Neutral
Formula: C23H24N2O5
SMILES:   o1nc(C)c(COc2ccc(cc2)C(OCC(=O)NC(C)c2ccccc2)=O)c1C
InChI:   InChI=1/C23H24N2O5/c1-15(18-7-5-4-6-8-18)24-22(26)14-29-23(27)19-9-11-20(12-10-19)28-13-21-16(2)25-30-17(21)3/h4-12,15H,13-14H2,1-3H3,(H,24,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.9283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.454 g/mol  logS: -5.1257  SlogP: 4.26654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492344  Sterimol/B1: 2.04613  Sterimol/B2: 3.91708  Sterimol/B3: 5.39597
  Sterimol/B4: 7.01532  Sterimol/L: 23.0642 
 
 Surface and Volume Properties
  Accessible surface: 739.381  Positive charged surface: 422.325  Negative charged surface: 317.056  Volume: 394
  Hydrophobic surface: 606.658  Hydrophilic surface: 132.723
 
 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.