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CHEMBRIDGE-ZINC02823238

 MMsINC code: MMs00719809
Type: Ionized
Formula: C21H23BrNO+
SMILES:   Brc1c2c(ccc1OCCCC[NH2+]Cc1ccccc1)cccc2
InChI:   InChI=1/C21H22BrNO/c22-21-19-11-5-4-10-18(19)12-13-20(21)24-15-7-6-14-23-16-17-8-2-1-3-9-17/h1-5,8-13,23H,6-7,14-16H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.4963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.325 g/mol  logS: -6.31752  SlogP: 4.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0218536  Sterimol/B1: 3.00977  Sterimol/B2: 3.64705  Sterimol/B3: 3.65242
  Sterimol/B4: 6.39434  Sterimol/L: 21.9307 
 
 Surface and Volume Properties
  Accessible surface: 667.835  Positive charged surface: 384.658  Negative charged surface: 270.98  Volume: 359.625
  Hydrophobic surface: 635.252  Hydrophilic surface: 32.583
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00719808
CHEMBRIDGE-ZINC02823238