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CHEMBRIDGE-ZINC02839844

 MMsINC code: MMs00724148
Type: Ionized
Formula: C14H22BrN2O+
SMILES:   Brc1cc(OCCCC[NH+]2CCNCC2)ccc1
InChI:   InChI=1/C14H21BrN2O/c15-13-4-3-5-14(12-13)18-11-2-1-8-17-9-6-16-7-10-17/h3-5,12,16H,1-2,6-11H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.247 g/mol  logS: -2.71847  SlogP: 1.0962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308282  Sterimol/B1: 2.96063  Sterimol/B2: 3.06612  Sterimol/B3: 3.50118
  Sterimol/B4: 6.17063  Sterimol/L: 17.3699 
 
 Surface and Volume Properties
  Accessible surface: 558.654  Positive charged surface: 382.712  Negative charged surface: 175.942  Volume: 289.375
  Hydrophobic surface: 500.954  Hydrophilic surface: 57.7
 
 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:


MMs00724147
CHEMBRIDGE-ZINC02839844