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IBS-ZINC05249599

 MMsINC code: MMs01934926
Type: Neutral
Formula: C22H27N3O
SMILES:   OC(CN1CCN(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/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.478 g/mol  logS: -3.84867  SlogP: 3.73584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480623  Sterimol/B1: 3.3292  Sterimol/B2: 3.52857  Sterimol/B3: 3.60265
  Sterimol/B4: 5.92846  Sterimol/L: 19.0929 
 
 Surface and Volume Properties
  Accessible surface: 632.74  Positive charged surface: 412.57  Negative charged surface: 215.474  Volume: 361.25
  Hydrophobic surface: 537.214  Hydrophilic surface: 95.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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


MMs01934927
IBS-ZINC05249599