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PUBCHEM-ZINC05446314

 MMsINC code: MMs03272223
Type: Ionized
Formula: C24H29N2O3+
SMILES:   OC1=C(C(=O)c2ccc(cc2)C)C(N(CCC[NH+](C)C)C1=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O3/c1-16-6-10-18(11-7-16)21-20(22(27)19-12-8-17(2)9-13-19)23(28)24(29)26(21)15-5-14-25(3)4/h6-13,21,28H,5,14-15H2,1-4H3/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -4.88571  SlogP: 2.51184  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.344188  Sterimol/B1: 2.25501  Sterimol/B2: 2.32794  Sterimol/B3: 9.31661
  Sterimol/B4: 10.3479  Sterimol/L: 15.2885 
 
 Surface and Volume Properties
  Accessible surface: 706.284  Positive charged surface: 497.103  Negative charged surface: 209.181  Volume: 406.875
  Hydrophobic surface: 537.275  Hydrophilic surface: 169.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03272219
PUBCHEM-ZINC05446314