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ENAMINE-ZINC02626227

 MMsINC code: MMs01258956
Type: Neutral
Formula: C24H30N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C(NC(=O)c1ccc(cc1)C(C)(C)C)C(C)C
InChI:   InChI=1/C24H30N2O4/c1-15(2)21(26-22(27)17-7-9-18(10-8-17)24(3,4)5)23(28)25-13-16-6-11-19-20(12-16)30-14-29-19/h6-12,15,21H,13-14H2,1-5H3,(H,25,28)(H,26,27)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -6.17691  SlogP: 4.05  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0483549  Sterimol/B1: 2.17556  Sterimol/B2: 3.19931  Sterimol/B3: 5.59822
  Sterimol/B4: 6.69266  Sterimol/L: 22.319 
 
 Surface and Volume Properties
  Accessible surface: 722.679  Positive charged surface: 473.604  Negative charged surface: 249.075  Volume: 410.5
  Hydrophobic surface: 518.936  Hydrophilic surface: 203.743
 
 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.