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IBS-ZINC05051572

 MMsINC code: MMs01918685
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C=1C(N(CCC[NH+](CC)CC)C(=O)C=1O)c1ncccc1
InChI:   InChI=1/C24H29N3O4/c1-4-26(5-2)14-9-15-27-21(19-12-6-7-13-25-19)20(23(29)24(27)30)22(28)17-10-8-11-18(16-17)31-3/h6-8,10-13,16,21,29H,4-5,9,14-15H2,1-3H3/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.53745  SlogP: 2.0788  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0946333  Sterimol/B1: 3.55909  Sterimol/B2: 5.4398  Sterimol/B3: 5.60296
  Sterimol/B4: 5.77388  Sterimol/L: 18.579 
 
 Surface and Volume Properties
  Accessible surface: 731.984  Positive charged surface: 519.349  Negative charged surface: 212.635  Volume: 425.75
  Hydrophobic surface: 554.268  Hydrophilic surface: 177.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs01918681
IBS-ZINC05051572