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IBS-ZINC02087650

 MMsINC code: MMs01781955
Type: Ionized
Formula: C23H26N3O+
SMILES:   O=C(N1CCc2[nH]c3c(cc(cc3)C)c2C1)C[NH+]1CCc2c(C1)cccc2
InChI:   InChI=1/C23H25N3O/c1-16-6-7-21-19(12-16)20-14-26(11-9-22(20)24-21)23(27)15-25-10-8-17-4-2-3-5-18(17)13-25/h2-7,12,24H,8-11,13-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.481 g/mol  logS: -4.3509  SlogP: 2.53496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0840475  Sterimol/B1: 2.54529  Sterimol/B2: 2.89404  Sterimol/B3: 5.41733
  Sterimol/B4: 7.77445  Sterimol/L: 17.7338 
 
 Surface and Volume Properties
  Accessible surface: 652.731  Positive charged surface: 451.449  Negative charged surface: 195.986  Volume: 368.5
  Hydrophobic surface: 575.916  Hydrophilic surface: 76.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01781954
IBS-ZINC02087650