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PUBCHEM-ZINC02862647

MMsINC code: MMs02945006

Type: Ionized
Formula: C15H25BrN2O+2
SMILES:   Brc1ccc(OCCC[NH+]2CC[NH+](CC2)CC)cc1
InChI:   InChI=1/C15H23BrN2O/c1-2-17-9-11-18(12-10-17)8-3-13-19-15-6-4-14(16)5-7-15/h4-7H,2-3,8-13H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.2289 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.282 g/mol  logS: -2.95047  SlogP: 0.0213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0304226  Sterimol/B1: 2.47119  Sterimol/B2: 2.71839  Sterimol/B3: 3.92882
  Sterimol/B4: 5.10102  Sterimol/L: 20.3983 
 
 Surface and Volume Properties
  Accessible surface: 583.228  Positive charged surface: 402.002  Negative charged surface: 181.226  Volume: 307.375
  Hydrophobic surface: 510.329  Hydrophilic surface: 72.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02945005
PUBCHEM-ZINC02862647