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CHEMBRIDGE-ZINC02288828

 MMsINC code: MMs00706238
Type: Ionized
Formula: C23H26NO3+
SMILES:   O(c1cc(ccc1)C[NH2+]CCc1cc(OC)c(OC)cc1)c1ccccc1
InChI:   InChI=1/C23H25NO3/c1-25-22-12-11-18(16-23(22)26-2)13-14-24-17-19-7-6-10-21(15-19)27-20-8-4-3-5-9-20/h3-12,15-16,24H,13-14,17H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.1222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.465 g/mol  logS: -4.81383  SlogP: 4.06857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0290881  Sterimol/B1: 3.30935  Sterimol/B2: 4.29573  Sterimol/B3: 4.60663
  Sterimol/B4: 6.5339  Sterimol/L: 22.6181 
 
 Surface and Volume Properties
  Accessible surface: 715.637  Positive charged surface: 512.961  Negative charged surface: 202.676  Volume: 380.875
  Hydrophobic surface: 670.944  Hydrophilic surface: 44.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00706237
CHEMBRIDGE-ZINC02288828