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PUBCHEM-ZINC02691865

 MMsINC code: MMs02910529
Type: Neutral
Formula: C18H18BrN3O3
SMILES:   Brc1ccccc1C(=O)NCCCC(=O)N\N=C\c1cc(O)ccc1
InChI:   InChI=1/C18H18BrN3O3/c19-16-8-2-1-7-15(16)18(25)20-10-4-9-17(24)22-21-12-13-5-3-6-14(23)11-13/h1-3,5-8,11-12,23H,4,9-10H2,(H,20,25)(H,22,24)/b21-12+

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Potential Energy
Epot(MMFF94)=86.8644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -4.52285  SlogP: 2.815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00360113  Sterimol/B1: 2.32696  Sterimol/B2: 2.44174  Sterimol/B3: 2.55809
  Sterimol/B4: 6.79969  Sterimol/L: 22.3782 
 
 Surface and Volume Properties
  Accessible surface: 666.151  Positive charged surface: 373.636  Negative charged surface: 292.515  Volume: 342
  Hydrophobic surface: 506.212  Hydrophilic surface: 159.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.