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IBS-ZINC05051572

 MMsINC code: MMs01918688
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCC[NH+](CC)CC)C(=O)C/1=O)c1ncc
cc1
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/h6-8,10-13,16,21,28H,4-5,9,14-15H2,1-3H3/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)=82.049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.53745  SlogP: 1.9222  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105911  Sterimol/B1: 2.86047  Sterimol/B2: 4.98094  Sterimol/B3: 5.92956
  Sterimol/B4: 6.338  Sterimol/L: 17.2718 
 
 Surface and Volume Properties
  Accessible surface: 710.845  Positive charged surface: 511.366  Negative charged surface: 199.48  Volume: 427.375
  Hydrophobic surface: 523.878  Hydrophilic surface: 186.967
 
 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