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CHEMBRIDGE-ZINC03461400

 MMsINC code: MMs00753321
Type: Neutral
Formula: C12H19BrN2O
SMILES:   Brc1cc(C)c(OCCCNCCN)cc1
InChI:   InChI=1/C12H19BrN2O/c1-10-9-11(13)3-4-12(10)16-8-2-6-15-7-5-14/h3-4,9,15H,2,5-8,14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.078 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.201 g/mol  logS: -2.34619  SlogP: 2.07472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016888  Sterimol/B1: 1.969  Sterimol/B2: 2.33763  Sterimol/B3: 2.51266
  Sterimol/B4: 6.82616  Sterimol/L: 18.2382 
 
 Surface and Volume Properties
  Accessible surface: 532.17  Positive charged surface: 346.832  Negative charged surface: 185.338  Volume: 254.75
  Hydrophobic surface: 445.535  Hydrophilic surface: 86.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00753322
CHEMBRIDGE-ZINC03461400