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ENAMINE-ZINC03450814

 MMsINC code: MMs01450399
Type: Neutral
Formula: C22H25BrN2O4
SMILES:   Brc1cc(C)c(NC(=O)COC(=O)C(NC(=O)c2ccccc2C)C(C)C)cc1
InChI:   InChI=1/C22H25BrN2O4/c1-13(2)20(25-21(27)17-8-6-5-7-14(17)3)22(28)29-12-19(26)24-18-10-9-16(23)11-15(18)4/h5-11,13,20H,12H2,1-4H3,(H,24,26)(H,25,27)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 461.356 g/mol  logS: -6.39114  SlogP: 4.00224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283144  Sterimol/B1: 2.51248  Sterimol/B2: 3.82837  Sterimol/B3: 5.00821
  Sterimol/B4: 6.00064  Sterimol/L: 21.8616 
 
 Surface and Volume Properties
  Accessible surface: 716.875  Positive charged surface: 390.837  Negative charged surface: 326.037  Volume: 404.5
  Hydrophobic surface: 604.431  Hydrophilic surface: 112.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.