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CHEMBRIDGE-ZINC01233772

 MMsINC code: MMs00693168
Type: Neutral
Formula: C17H21BrN2O3
SMILES:   Brc1cc(\C=N\NC(=O)C2C3C2CCCC3)c(OC)cc1OC
InChI:   InChI=1/C17H21BrN2O3/c1-22-14-8-15(23-2)13(18)7-10(14)9-19-20-17(21)16-11-5-3-4-6-12(11)16/h7-9,11-12,16H,3-6H2,1-2H3,(H,20,21)/b19-9+/t11-,12+,16-

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Potential Energy
Epot(MMFF94)=130.984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.27 g/mol  logS: -5.2291  SlogP: 3.3526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698131  Sterimol/B1: 2.20628  Sterimol/B2: 3.55688  Sterimol/B3: 4.64728
  Sterimol/B4: 8.03012  Sterimol/L: 16.3049 
 
 Surface and Volume Properties
  Accessible surface: 591.616  Positive charged surface: 414.167  Negative charged surface: 177.448  Volume: 325.625
  Hydrophobic surface: 534.642  Hydrophilic surface: 56.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.