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PUBCHEM-ZINC03678585

 MMsINC code: MMs03040107
Type: Ionized
Formula: C23H27N2O3+
SMILES:   O(C)c1ccc(cc1C1[NH2+]C(Cc2c1[nH]c1c2cccc1)C(OC)=O)C(C)C
InChI:   InChI=1/C23H26N2O3/c1-13(2)14-9-10-20(27-3)17(11-14)22-21-16(12-19(25-22)23(26)28-4)15-7-5-6-8-18(15)24-21/h5-11,13,19,22,24-25H,12H2,1-4H3/p+1/t19-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.48 g/mol  logS: -5.45849  SlogP: 3.14587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.284253  Sterimol/B1: 4.16507  Sterimol/B2: 4.1765  Sterimol/B3: 5.18068
  Sterimol/B4: 9.49507  Sterimol/L: 13.532 
 
 Surface and Volume Properties
  Accessible surface: 676.212  Positive charged surface: 491.12  Negative charged surface: 179.397  Volume: 383.875
  Hydrophobic surface: 567.557  Hydrophilic surface: 108.655
 
 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:


MMs03040106
PUBCHEM-ZINC03678585