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IBS-ZINC05054836

 MMsINC code: MMs01920158
Type: Ionized
Formula: C24H28N3O3+
SMILES:   O(CC[NH+](C)C)C(=O)/C(/NC(=O)c1ccc(cc1)C)=C\c1c2c(n(c1)C)ccc
c2
InChI:   InChI=1/C24H27N3O3/c1-17-9-11-18(12-10-17)23(28)25-21(24(29)30-14-13-26(2)3)15-19-16-27(4)22-8-6-5-7-20(19)22/h5-12,15-16H,13-14H2,1-4H3,(H,25,28)/p+1/b21-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -4.80978  SlogP: 2.30452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0938234  Sterimol/B1: 2.01938  Sterimol/B2: 2.7707  Sterimol/B3: 4.7169
  Sterimol/B4: 11.9881  Sterimol/L: 16.5853 
 
 Surface and Volume Properties
  Accessible surface: 712.398  Positive charged surface: 498.63  Negative charged surface: 208.636  Volume: 414.125
  Hydrophobic surface: 623.982  Hydrophilic surface: 88.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01920157
IBS-ZINC05054836