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CHEMBRIDGE-ZINC03003776

 MMsINC code: MMs00751675
Type: Ionized
Formula: C11H18BrN2O+
SMILES:   Brc1cc(C)c(OCC[NH2+]CCN)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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.182 g/mol  logS: -2.12003  SlogP: 0.65842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549437  Sterimol/B1: 2.43152  Sterimol/B2: 2.67968  Sterimol/B3: 3.82582
  Sterimol/B4: 6.25763  Sterimol/L: 16.239 
 
 Surface and Volume Properties
  Accessible surface: 497.965  Positive charged surface: 322.012  Negative charged surface: 175.953  Volume: 242.125
  Hydrophobic surface: 401.631  Hydrophilic surface: 96.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00751674
CHEMBRIDGE-ZINC03003776