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IBS-ZINC04820196

 MMsINC code: MMs01898763
Type: Ionized
Formula: C24H29N2O4+
SMILES:   O(CC)c1ccc(cc1)C1N(CC[NH+](C)C)C(=O)C(=O)C1C(=O)c1ccc(cc1)C
InChI:   InChI=1/C24H28N2O4/c1-5-30-19-12-10-17(11-13-19)21-20(22(27)18-8-6-16(2)7-9-18)23(28)24(29)26(21)15-14-25(3)4/h6-13,20-21H,5,14-15H2,1-4H3/p+1/t20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.506 g/mol  logS: -4.48595  SlogP: 1.58522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171692  Sterimol/B1: 2.29727  Sterimol/B2: 3.54673  Sterimol/B3: 6.48217
  Sterimol/B4: 12.1142  Sterimol/L: 16.2498 
 
 Surface and Volume Properties
  Accessible surface: 716.633  Positive charged surface: 502.705  Negative charged surface: 213.928  Volume: 416.25
  Hydrophobic surface: 535.885  Hydrophilic surface: 180.748
 
 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:


MMs01898762
IBS-ZINC04820196