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IBS-ZINC06673567

 MMsINC code: MMs01966171
Type: Neutral
Formula: C26H36N2O2
SMILES:   O1CCC(CC1(C)C)(CCN1CCN(CC1)c1ccccc1)c1ccccc1OC
InChI:   InChI=1/C26H36N2O2/c1-25(2)21-26(14-20-30-25,23-11-7-8-12-24(23)29-3)13-15-27-16-18-28(19-17-27)22-9-5-4-6-10-22/h4-12H,13-21H2,1-3H3/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=276.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.586 g/mol  logS: -4.5391  SlogP: 4.7343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143122  Sterimol/B1: 3.6597  Sterimol/B2: 4.02396  Sterimol/B3: 5.91472
  Sterimol/B4: 8.54257  Sterimol/L: 16.4207 
 
 Surface and Volume Properties
  Accessible surface: 690.277  Positive charged surface: 500.978  Negative charged surface: 189.299  Volume: 425
  Hydrophobic surface: 638.073  Hydrophilic surface: 52.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01966172
IBS-ZINC06673567