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ENAMINE-ZINC03481579

 MMsINC code: MMs01466333
Type: Neutral
Formula: C21H22BrN3O5
SMILES:   Brc1ccccc1C(=O)NC(C(C)C)C(OCC(=O)Nc1ccc(cc1)C(=O)N)=O
InChI:   InChI=1/C21H22BrN3O5/c1-12(2)18(25-20(28)15-5-3-4-6-16(15)22)21(29)30-11-17(26)24-14-9-7-13(8-10-14)19(23)27/h3-10,12,18H,11H2,1-2H3,(H2,23,27)(H,24,26)(H,25,28)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.327 g/mol  logS: -6.00887  SlogP: 2.4843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189537  Sterimol/B1: 2.34736  Sterimol/B2: 2.81603  Sterimol/B3: 4.77948
  Sterimol/B4: 7.18746  Sterimol/L: 22.3664 
 
 Surface and Volume Properties
  Accessible surface: 708.814  Positive charged surface: 393.191  Negative charged surface: 315.623  Volume: 397.5
  Hydrophobic surface: 486.453  Hydrophilic surface: 222.361
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.