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IBS-ZINC01816591

 MMsINC code: MMs01776845
Type: Ionized
Formula: C23H24N3O4+
SMILES:   o1c2c(cc1/C(/O)=C\1/C(N(CCC[NH+](C)C)C(=O)C/1=O)c1cccnc1)ccc
c2
InChI:   InChI=1/C23H23N3O4/c1-25(2)11-6-12-26-20(16-8-5-10-24-14-16)19(22(28)23(26)29)21(27)18-13-15-7-3-4-9-17(15)30-18/h3-5,7-10,13-14,20,27H,6,11-12H2,1-2H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -4.27798  SlogP: 1.8796  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179253  Sterimol/B1: 4.76108  Sterimol/B2: 4.78737  Sterimol/B3: 5.86728
  Sterimol/B4: 7.06106  Sterimol/L: 16.6625 
 
 Surface and Volume Properties
  Accessible surface: 675.086  Positive charged surface: 464.269  Negative charged surface: 207.41  Volume: 392.875
  Hydrophobic surface: 480.891  Hydrophilic surface: 194.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01776839
IBS-ZINC01816591