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CHEMBRIDGE-ZINC04685488

 MMsINC code: MMs00776720
Type: Ionized
Formula: C24H28NO2+
SMILES:   O(CC)c1cc(ccc1OC)C[NH2+]C(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C24H27NO2/c1-3-27-24-17-20(14-15-23(24)26-2)18-25-22(21-12-8-5-9-13-21)16-19-10-6-4-7-11-19/h4-15,17,22,25H,3,16,18H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.493 g/mol  logS: -5.12623  SlogP: 4.50317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145609  Sterimol/B1: 2.71259  Sterimol/B2: 4.88744  Sterimol/B3: 5.9266
  Sterimol/B4: 7.75101  Sterimol/L: 15.6028 
 
 Surface and Volume Properties
  Accessible surface: 688.304  Positive charged surface: 470.558  Negative charged surface: 217.746  Volume: 391
  Hydrophobic surface: 643.397  Hydrophilic surface: 44.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00776719
CHEMBRIDGE-ZINC04685488