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IBS-ZINC06624389

 MMsINC code: MMs01958452
Type: Ionized
Formula: C24H28N3O2+
SMILES:   O(C)c1cc2c3c([nH]c2cc1)C1([NH2+]CC3)c2c(N(CCC(C)C)C1=O)cccc2
InChI:   InChI=1/C24H27N3O2/c1-15(2)11-13-27-21-7-5-4-6-19(21)24(23(27)28)22-17(10-12-25-24)18-14-16(29-3)8-9-20(18)26-22/h4-9,14-15,25-26H,10-13H2,1-3H3/p+1/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.35032  SlogP: 3.24377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15121  Sterimol/B1: 2.67066  Sterimol/B2: 3.0414  Sterimol/B3: 7.57581
  Sterimol/B4: 7.60371  Sterimol/L: 19.3801 
 
 Surface and Volume Properties
  Accessible surface: 677.838  Positive charged surface: 483.258  Negative charged surface: 189  Volume: 396.25
  Hydrophobic surface: 562.349  Hydrophilic surface: 115.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01958451
IBS-ZINC06624389