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CHEMBRIDGE-ZINC03461523

 MMsINC code: MMs00753340
Type: Neutral
Formula: C12H19BrN2O2
SMILES:   Brc1cc(OCCOCCNCCN)ccc1
InChI:   InChI=1/C12H19BrN2O2/c13-11-2-1-3-12(10-11)17-9-8-16-7-6-15-5-4-14/h1-3,10,15H,4-9,14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.2 g/mol  logS: -2.12659  SlogP: 1.3928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904257  Sterimol/B1: 2.49459  Sterimol/B2: 3.16208  Sterimol/B3: 5.85615
  Sterimol/B4: 6.22577  Sterimol/L: 15.6324 
 
 Surface and Volume Properties
  Accessible surface: 557.204  Positive charged surface: 375.014  Negative charged surface: 182.19  Volume: 265.625
  Hydrophobic surface: 467.257  Hydrophilic surface: 89.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00753341
CHEMBRIDGE-ZINC03461523