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IBS-ZINC02255125

 MMsINC code: MMs01816186
Type: Ionized
Formula: C24H28N3O4+
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(OCC[NH+](C)C
)=O
InChI:   InChI=1/C24H27N3O4/c1-26(2)13-14-31-24(29)21(25-23(28)17-9-11-19(30-4)12-10-17)15-18-16-27(3)22-8-6-5-7-20(18)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)=84.899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.505 g/mol  logS: -4.38624  SlogP: 2.0047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839827  Sterimol/B1: 2.14395  Sterimol/B2: 4.8656  Sterimol/B3: 5.73876
  Sterimol/B4: 10.4054  Sterimol/L: 17.9091 
 
 Surface and Volume Properties
  Accessible surface: 749.786  Positive charged surface: 552.548  Negative charged surface: 192.048  Volume: 423.375
  Hydrophobic surface: 640.039  Hydrophilic surface: 109.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01816185
IBS-ZINC02255125