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IBS-ZINC02453614

 MMsINC code: MMs01868942
Type: Neutral
Formula: C24H27N2O3+
SMILES:   O(CC)c1ccc(cc1)C(=O)C([n+]1cc(n2CCCc12)-c1ccc(OC)cc1)C
InChI:   InChI=1/C24H27N2O3/c1-4-29-21-13-9-19(10-14-21)24(27)17(2)26-16-22(25-15-5-6-23(25)26)18-7-11-20(28-3)12-8-18/h7-14,16-17H,4-6,15H2,1-3H3/q+1/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.491 g/mol  logS: -5.2198  SlogP: 4.60187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431429  Sterimol/B1: 2.6264  Sterimol/B2: 4.70746  Sterimol/B3: 5.41454
  Sterimol/B4: 6.34092  Sterimol/L: 22.4866 
 
 Surface and Volume Properties
  Accessible surface: 702.601  Positive charged surface: 491.186  Negative charged surface: 211.415  Volume: 393.5
  Hydrophobic surface: 596.607  Hydrophilic surface: 105.994
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules: no related molecules available.