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IBS-ZINC04041298

 MMsINC code: MMs01876914
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1CC[NH+](CC1)CCN1C(\C(=C(\O)/c2ccc(OC)cc2)\C(=O)C1=O)c1nccc
c1
InChI:   InChI=1/C23H25N3O5/c1-30-17-7-5-16(6-8-17)21(27)19-20(18-4-2-3-9-24-18)26(23(29)22(19)28)11-10-25-12-14-31-15-13-25/h2-9,20,27H,10-15H2,1H3/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)=119.588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -2.97274  SlogP: 0.5225  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0671115  Sterimol/B1: 3.14195  Sterimol/B2: 3.16111  Sterimol/B3: 4.83071
  Sterimol/B4: 9.2539  Sterimol/L: 19.8862 
 
 Surface and Volume Properties
  Accessible surface: 717.063  Positive charged surface: 534.414  Negative charged surface: 182.649  Volume: 406
  Hydrophobic surface: 569.243  Hydrophilic surface: 147.82
 
 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:


MMs01876907
IBS-ZINC04041298