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ENAMINE-ZINC03481512

 MMsINC code: MMs01466297
Type: Neutral
Formula: C22H23BrN2O5
SMILES:   Brc1ccccc1C(=O)NC(C(C)C)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O
InChI:   InChI=1/C22H23BrN2O5/c1-13(2)20(25-21(28)17-9-4-5-10-18(17)23)22(29)30-12-19(27)24-16-8-6-7-15(11-16)14(3)26/h4-11,13,20H,12H2,1-3H3,(H,24,27)(H,25,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.339 g/mol  logS: -6.06902  SlogP: 3.588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464515  Sterimol/B1: 3.08056  Sterimol/B2: 3.20553  Sterimol/B3: 5.16452
  Sterimol/B4: 6.72675  Sterimol/L: 21.2337 
 
 Surface and Volume Properties
  Accessible surface: 729.605  Positive charged surface: 387.505  Negative charged surface: 342.1  Volume: 405.75
  Hydrophobic surface: 563.952  Hydrophilic surface: 165.653
 
 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.