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CHEMBRIDGE-ZINC01202691

 MMsINC code: MMs00687025
Type: Ionized
Formula: C20H27BrN2O+2
SMILES:   Brc1ccc(cc1)C[NH+]1CC[NH+](CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C20H25BrN2O/c1-2-24-20-9-5-18(6-10-20)16-23-13-11-22(12-14-23)15-17-3-7-19(21)8-4-17/h3-10H,2,11-16H2,1H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.353 g/mol  logS: -4.49016  SlogP: 1.8642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601898  Sterimol/B1: 3.1128  Sterimol/B2: 4.271  Sterimol/B3: 4.36098
  Sterimol/B4: 7.25857  Sterimol/L: 19.4143 
 
 Surface and Volume Properties
  Accessible surface: 667.165  Positive charged surface: 437.195  Negative charged surface: 229.969  Volume: 369.375
  Hydrophobic surface: 597.349  Hydrophilic surface: 69.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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:


MMs00687024
CHEMBRIDGE-ZINC01202691