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IBS-ZINC02586868

 MMsINC code: MMs01869537
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O=C1/C(=C(\O)/c2ccncc2)/C(N(CCC[NH+](C)C)C1=O)c1ccc(cc1)C(OC
)=O
InChI:   InChI=1/C23H25N3O5/c1-25(2)13-4-14-26-19(15-5-7-17(8-6-15)23(30)31-3)18(21(28)22(26)29)20(27)16-9-11-24-12-10-16/h5-12,19,27H,4,13-14H2,1-3H3/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -3.06146  SlogP: 0.92  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120551  Sterimol/B1: 4.0032  Sterimol/B2: 4.55453  Sterimol/B3: 5.93095
  Sterimol/B4: 10.2004  Sterimol/L: 17.0574 
 
 Surface and Volume Properties
  Accessible surface: 726.647  Positive charged surface: 555.633  Negative charged surface: 171.013  Volume: 409.875
  Hydrophobic surface: 510.899  Hydrophilic surface: 215.748
 
 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:


MMs01869529
IBS-ZINC02586868