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CHEMBRIDGE-ZINC03002205

MMsINC code: MMs00750580

Type: Neutral
Formula: C14H21BrN2O2
SMILES:   Brc1ccccc1OCCOCCN1CCNCC1
InChI:   InChI=1/C14H21BrN2O2/c15-13-3-1-2-4-14(13)19-12-11-18-10-9-17-7-5-16-6-8-17/h1-4,16H,5-12H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.7196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.238 g/mol  logS: -2.48196  SlogP: 1.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123683  Sterimol/B1: 2.46238  Sterimol/B2: 3.49949  Sterimol/B3: 5.51405
  Sterimol/B4: 6.39071  Sterimol/L: 15.0901 
 
 Surface and Volume Properties
  Accessible surface: 570.879  Positive charged surface: 408.376  Negative charged surface: 162.503  Volume: 289.75
  Hydrophobic surface: 535.707  Hydrophilic surface: 35.172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00750581
CHEMBRIDGE-ZINC03002205