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IBS-ZINC01451553

 MMsINC code: MMs01768868
Type: Ionized
Formula: C23H24N3O4+
SMILES:   o1c2c(cc1C(=O)C1C(N(CCC[NH+](C)C)C(=O)C1=O)c1ncccc1)cccc2
InChI:   InChI=1/C23H23N3O4/c1-25(2)12-7-13-26-20(16-9-5-6-11-24-16)19(22(28)23(26)29)21(27)18-14-15-8-3-4-10-17(15)30-18/h3-6,8-11,14,19-20H,7,12-13H2,1-2H3/p+1/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.7151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.462 g/mol  logS: -4.32924  SlogP: 1.4094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104935  Sterimol/B1: 2.12493  Sterimol/B2: 5.13131  Sterimol/B3: 5.941
  Sterimol/B4: 7.15062  Sterimol/L: 18.4147 
 
 Surface and Volume Properties
  Accessible surface: 691.077  Positive charged surface: 453.398  Negative charged surface: 231.992  Volume: 392.75
  Hydrophobic surface: 511.786  Hydrophilic surface: 179.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs01768863
IBS-ZINC01451553