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PUBCHEM-ZINC05488552

 MMsINC code: MMs03283962
Type: Ionized
Formula: C24H29N2O3+
SMILES:   O=C1/C(=C(/O)\c2ccccc2)/C(N(CCC[NH+](CC)CC)C1=O)c1ccccc1
InChI:   InChI=1/C24H28N2O3/c1-3-25(4-2)16-11-17-26-21(18-12-7-5-8-13-18)20(23(28)24(26)29)22(27)19-14-9-6-10-15-19/h5-10,12-15,21,27H,3-4,11,16-17H2,1-2H3/p+1/b22-20-/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.507 g/mol  logS: -4.59229  SlogP: 2.5186  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10811  Sterimol/B1: 3.92371  Sterimol/B2: 4.29299  Sterimol/B3: 4.37485
  Sterimol/B4: 7.08311  Sterimol/L: 16.5765 
 
 Surface and Volume Properties
  Accessible surface: 664.04  Positive charged surface: 453.158  Negative charged surface: 210.881  Volume: 406.25
  Hydrophobic surface: 491.545  Hydrophilic surface: 172.495
 
 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:


MMs03283956
PUBCHEM-ZINC05488552