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CHEMBRIDGE-ZINC04986079

 MMsINC code: MMs00819837
Type: Ionized
Formula: C24H36NO2+
SMILES:   Oc1c(cc(cc1C(C)(C)C)C[NH+](CC(O)c1ccccc1)C)C(C)(C)C
InChI:   InChI=1/C24H35NO2/c1-23(2,3)19-13-17(14-20(22(19)27)24(4,5)6)15-25(7)16-21(26)18-11-9-8-10-12-18/h8-14,21,26-27H,15-16H2,1-7H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.557 g/mol  logS: -5.84761  SlogP: 4.0974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0747299  Sterimol/B1: 2.15611  Sterimol/B2: 3.38817  Sterimol/B3: 4.2042
  Sterimol/B4: 9.65194  Sterimol/L: 17.9985 
 
 Surface and Volume Properties
  Accessible surface: 684.692  Positive charged surface: 499.782  Negative charged surface: 184.91  Volume: 410
  Hydrophobic surface: 532.616  Hydrophilic surface: 152.076
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00819836
CHEMBRIDGE-ZINC04986079