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CHEMBRIDGE-ZINC04841773

 MMsINC code: MMs00799018
Type: Ionized
Formula: C16H20BrN2O3+
SMILES:   Brc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]CCO
InChI:   InChI=1/C16H19BrN2O3/c1-21-15-8-13(10-19-5-6-20)7-14(17)16(15)22-11-12-3-2-4-18-9-12/h2-4,7-9,19-20H,5-6,10-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.251 g/mol  logS: -2.59936  SlogP: 2.0202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519462  Sterimol/B1: 2.10829  Sterimol/B2: 3.13103  Sterimol/B3: 3.63834
  Sterimol/B4: 8.68598  Sterimol/L: 18.2522 
 
 Surface and Volume Properties
  Accessible surface: 606.154  Positive charged surface: 430.063  Negative charged surface: 176.09  Volume: 321.25
  Hydrophobic surface: 501.266  Hydrophilic surface: 104.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00799017
CHEMBRIDGE-ZINC04841773