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CHEMBRIDGE-ZINC03003776

 MMsINC code: MMs00751674
Type: Neutral
Formula: C11H17BrN2O
SMILES:   Brc1cc(C)c(OCCNCCN)cc1
InChI:   InChI=1/C11H17BrN2O/c1-9-8-10(12)2-3-11(9)15-7-6-14-5-4-13/h2-3,8,14H,4-7,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.6619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.174 g/mol  logS: -2.14442  SlogP: 1.68462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527984  Sterimol/B1: 2.14247  Sterimol/B2: 2.69763  Sterimol/B3: 3.85102
  Sterimol/B4: 6.05062  Sterimol/L: 16.3238 
 
 Surface and Volume Properties
  Accessible surface: 495.161  Positive charged surface: 316.449  Negative charged surface: 178.712  Volume: 238
  Hydrophobic surface: 415.121  Hydrophilic surface: 80.04
 
 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


MMs00751675
CHEMBRIDGE-ZINC03003776