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PUBCHEM-ZINC01013264

 MMsINC code: MMs02756835
Type: Neutral
Formula: C18H18BrN3O3
SMILES:   Brc1cc(cnc1)C(=O)Nc1ccc(cc1)C(=O)NCC1OCCC1
InChI:   InChI=1/C18H18BrN3O3/c19-14-8-13(9-20-10-14)18(24)22-15-5-3-12(4-6-15)17(23)21-11-16-2-1-7-25-16/h3-6,8-10,16H,1-2,7,11H2,(H,21,23)(H,22,24)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.264 g/mol  logS: -4.02827  SlogP: 3.0052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135922  Sterimol/B1: 2.27203  Sterimol/B2: 2.54086  Sterimol/B3: 3.70369
  Sterimol/B4: 5.5619  Sterimol/L: 21.6985 
 
 Surface and Volume Properties
  Accessible surface: 640.668  Positive charged surface: 379.565  Negative charged surface: 261.103  Volume: 337.375
  Hydrophobic surface: 536.848  Hydrophilic surface: 103.82
 
 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.