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IBS-ZINC01280224

 MMsINC code: MMs01765898
Type: Ionized
Formula: C22H27N2O4+
SMILES:   O1C=C(C2C(C[NH+]3C(C2)c2[nH]c4cc(OC)ccc4c2CC3)C1C)C(OC)=O
InChI:   InChI=1/C22H26N2O4/c1-12-17-10-24-7-6-15-14-5-4-13(26-2)8-19(14)23-21(15)20(24)9-16(17)18(11-28-12)22(25)27-3/h4-5,8,11-12,16-17,20,23H,6-7,9-10H2,1-3H3/p+1/t12-,16-,17+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -3.27967  SlogP: 1.86577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436679  Sterimol/B1: 2.41335  Sterimol/B2: 4.10019  Sterimol/B3: 4.1955
  Sterimol/B4: 7.92915  Sterimol/L: 17.8433 
 
 Surface and Volume Properties
  Accessible surface: 636.816  Positive charged surface: 477.667  Negative charged surface: 153.999  Volume: 374.5
  Hydrophobic surface: 523.036  Hydrophilic surface: 113.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs01765897
IBS-ZINC01280224