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PUBCHEM-ZINC03678575

 MMsINC code: MMs03040087
Type: Ionized
Formula: C26H25N2O3+
SMILES:   O(C)c1ccc(cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)-c1ccccc1
InChI:   InChI=1/C26H24N2O3/c1-30-23-13-12-17(16-8-4-3-5-9-16)14-20(23)25-24-19(15-22(28-25)26(29)31-2)18-10-6-7-11-21(18)27-24/h3-14,22,25,27-28H,15H2,1-2H3/p+1/t22-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.497 g/mol  logS: -6.38051  SlogP: 3.68947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.372596  Sterimol/B1: 2.17318  Sterimol/B2: 2.27497  Sterimol/B3: 8.93269
  Sterimol/B4: 11.5297  Sterimol/L: 15.9982 
 
 Surface and Volume Properties
  Accessible surface: 714.192  Positive charged surface: 491.982  Negative charged surface: 215.418  Volume: 411.25
  Hydrophobic surface: 641.465  Hydrophilic surface: 72.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03040086
PUBCHEM-ZINC03678575