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PUBCHEM-ZINC01996772

 MMsINC code: MMs02839663
Type: Ionized
Formula: C28H35N2O2+
SMILES:   O(C(C(CC([NH+](C)C)C)(c1ccccc1)c1ccccc1)CC)C(=O)Nc1ccccc1
InChI:   InChI=1/C28H34N2O2/c1-5-26(32-27(31)29-25-19-13-8-14-20-25)28(21-22(2)30(3)4,23-15-9-6-10-16-23)24-17-11-7-12-18-24/h6-20,22,26H,5,21H2,1-4H3,(H,29,31)/p+1/t22-,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.6 g/mol  logS: -5.94164  SlogP: 4.9231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.242776  Sterimol/B1: 2.14269  Sterimol/B2: 4.37151  Sterimol/B3: 7.73784
  Sterimol/B4: 8.38255  Sterimol/L: 16.7637 
 
 Surface and Volume Properties
  Accessible surface: 712.407  Positive charged surface: 490.222  Negative charged surface: 222.185  Volume: 465.25
  Hydrophobic surface: 625.299  Hydrophilic surface: 87.108
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02839662
PUBCHEM-ZINC01996772