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PUBCHEM-ZINC03678564

 MMsINC code: MMs03040075
Type: Ionized
Formula: C25H31N2O4+
SMILES:   O(C)c1cc(C(C)(C)C)c(OC)cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)
=O
InChI:   InChI=1/C25H30N2O4/c1-25(2,3)17-13-20(29-4)16(12-21(17)30-5)23-22-15(11-19(27-23)24(28)31-6)14-9-7-8-10-18(14)26-22/h7-10,12-13,19,23,26-27H,11H2,1-6H3/p+1/t19-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.533 g/mol  logS: -5.71064  SlogP: 3.32857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195051  Sterimol/B1: 4.76241  Sterimol/B2: 4.98249  Sterimol/B3: 6.51947
  Sterimol/B4: 6.75006  Sterimol/L: 16.0464 
 
 Surface and Volume Properties
  Accessible surface: 721.873  Positive charged surface: 553.012  Negative charged surface: 165.13  Volume: 426.625
  Hydrophobic surface: 603.145  Hydrophilic surface: 118.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03040074
PUBCHEM-ZINC03678564