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IBS-ZINC01820227

 MMsINC code: MMs01777211
Type: Ionized
Formula: C28H36NO3+
SMILES:   O(C)c1ccccc1C(CC[NH2+]C(C)c1ccc(OC)cc1)c1ccc(OC(C)C)cc1
InChI:   InChI=1/C28H35NO3/c1-20(2)32-25-16-12-23(13-17-25)26(27-8-6-7-9-28(27)31-5)18-19-29-21(3)22-10-14-24(30-4)15-11-22/h6-17,20-21,26,29H,18-19H2,1-5H3/p+1/t21-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.6 g/mol  logS: -5.90736  SlogP: 5.4331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729289  Sterimol/B1: 2.21867  Sterimol/B2: 4.35166  Sterimol/B3: 5.56706
  Sterimol/B4: 10.7513  Sterimol/L: 21.4764 
 
 Surface and Volume Properties
  Accessible surface: 820.296  Positive charged surface: 588.348  Negative charged surface: 231.949  Volume: 470.75
  Hydrophobic surface: 731.223  Hydrophilic surface: 89.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs01777210
IBS-ZINC01820227