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MDPI-ZINC03847558

 MMsINC code: MMs02181078
Type: Neutral
Formula: C25H36BrN3O4
SMILES:   Brc1cc(C(=O)N(C(=O)NC2CCCCC2)C2CCCCC2)c(NC(OC(C)(C)C)=O)cc1
InChI:   InChI=1/C25H36BrN3O4/c1-25(2,3)33-24(32)28-21-15-14-17(26)16-20(21)22(30)29(19-12-8-5-9-13-19)23(31)27-18-10-6-4-7-11-18/h14-16,18-19H,4-13H2,1-3H3,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.484 g/mol  logS: -6.94676  SlogP: 6.6133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790679  Sterimol/B1: 3.60603  Sterimol/B2: 4.92928  Sterimol/B3: 5.14171
  Sterimol/B4: 8.63227  Sterimol/L: 18.2476 
 
 Surface and Volume Properties
  Accessible surface: 769.792  Positive charged surface: 483.87  Negative charged surface: 285.922  Volume: 469.25
  Hydrophobic surface: 635.963  Hydrophilic surface: 133.829
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.