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IBS-ZINC05249599

 MMsINC code: MMs01934927
Type: Ionized
Formula: C22H28N3O+
SMILES:   OC(C[NH+]1CCN(CC1)c1cccc(C)c1C)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C22H27N3O/c1-16-6-5-9-21(17(16)2)25-12-10-24(11-13-25)15-22(26)19-14-23-20-8-4-3-7-18(19)20/h3-9,14,22-23,26H,10-13,15H2,1-2H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.486 g/mol  logS: -3.82428  SlogP: 2.31874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368361  Sterimol/B1: 2.93394  Sterimol/B2: 3.05201  Sterimol/B3: 3.84856
  Sterimol/B4: 6.42681  Sterimol/L: 19.1167 
 
 Surface and Volume Properties
  Accessible surface: 641.712  Positive charged surface: 435.829  Negative charged surface: 200.961  Volume: 370.625
  Hydrophobic surface: 541.553  Hydrophilic surface: 100.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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:


MMs01934926
IBS-ZINC05249599