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ASINEX-ZINC05045395

 MMsINC code: MMs00440293
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(\O)/c2cc(OC)ccc2)\C(=O)C1=O)c1cccn
c1
InChI:   InChI=1/C23H25N3O5/c1-30-18-6-2-4-16(14-18)21(27)19-20(17-5-3-7-24-15-17)26(23(29)22(19)28)9-8-25-10-12-31-13-11-25/h2-7,14-15,20,27H,8-13H2,1H3/p+1/b21-19+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -2.81982  SlogP: 0.5225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0565685  Sterimol/B1: 2.72233  Sterimol/B2: 3.44769  Sterimol/B3: 4.26363
  Sterimol/B4: 9.02436  Sterimol/L: 19.0455 
 
 Surface and Volume Properties
  Accessible surface: 692.734  Positive charged surface: 507.781  Negative charged surface: 184.954  Volume: 406
  Hydrophobic surface: 535.946  Hydrophilic surface: 156.788
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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:


MMs00440286
ASINEX-ZINC05045395