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IBS-ZINC04995109

 MMsINC code: MMs01911067
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(ccc1)C(=O)C1C(N(CCC[NH+](CC)CC)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C24H29N3O4/c1-4-26(5-2)14-7-15-27-21(17-10-12-25-13-11-17)20(23(29)24(27)30)22(28)18-8-6-9-19(16-18)31-3/h6,8-13,16,20-21H,4-5,7,14-15H2,1-3H3/p+1/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.28287  SlogP: 1.452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114964  Sterimol/B1: 3.42271  Sterimol/B2: 4.9812  Sterimol/B3: 6.70693
  Sterimol/B4: 8.64395  Sterimol/L: 18.195 
 
 Surface and Volume Properties
  Accessible surface: 745.848  Positive charged surface: 523.915  Negative charged surface: 221.933  Volume: 424.75
  Hydrophobic surface: 570.583  Hydrophilic surface: 175.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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:


MMs01911062
IBS-ZINC04995109