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CHEMBLOCK-ZINC04459361

 MMsINC code: MMs00552006
Type: Ionized
Formula: C25H33N2O4+
SMILES:   O(C)c1cc(C(=O)NC2CC([NH2+]C(C2)(C)C)(C)C)c(OC)cc1C(=O)c1cccc
c1
InChI:   InChI=1/C25H32N2O4/c1-24(2)14-17(15-25(3,4)27-24)26-23(29)19-13-20(30-5)18(12-21(19)31-6)22(28)16-10-8-7-9-11-16/h7-13,17,27H,14-15H2,1-6H3,(H,26,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.549 g/mol  logS: -5.30835  SlogP: 2.9476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0762494  Sterimol/B1: 2.31376  Sterimol/B2: 5.14241  Sterimol/B3: 5.46162
  Sterimol/B4: 6.56614  Sterimol/L: 19.3844 
 
 Surface and Volume Properties
  Accessible surface: 730.686  Positive charged surface: 525.677  Negative charged surface: 205.01  Volume: 432.75
  Hydrophobic surface: 591.858  Hydrophilic surface: 138.828
 
 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:


MMs00552005
CHEMBLOCK-ZINC04459361