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IBS-ZINC05343477

 MMsINC code: MMs01940629
Type: Ionized
Formula: C24H28N3O2+
SMILES:   O=C/1N(C(=O)c2c(cccc2)\C\1=C/NCC1[NH+](CCC1)CC)c1ccc(cc1)C
InChI:   InChI=1/C24H27N3O2/c1-3-26-14-6-7-19(26)15-25-16-22-20-8-4-5-9-21(20)23(28)27(24(22)29)18-12-10-17(2)11-13-18/h4-5,8-13,16,19,25H,3,6-7,14-15H2,1-2H3/p+1/b22-16+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.0347  SlogP: 2.17972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242537  Sterimol/B1: 2.53682  Sterimol/B2: 2.56519  Sterimol/B3: 3.87043
  Sterimol/B4: 10.4333  Sterimol/L: 19.1388 
 
 Surface and Volume Properties
  Accessible surface: 689.94  Positive charged surface: 453.996  Negative charged surface: 235.944  Volume: 399.75
  Hydrophobic surface: 582.572  Hydrophilic surface: 107.368
 
 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:


MMs01940626
IBS-ZINC05343477