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IBS-ZINC06624650

 MMsINC code: MMs01958782
Type: Neutral
Formula: C20H26N2O2
SMILES:   O(CCCN1CCCCC1c1cccnc1)c1ccccc1OC
InChI:   InChI=1/C20H26N2O2/c1-23-19-10-2-3-11-20(19)24-15-7-14-22-13-5-4-9-18(22)17-8-6-12-21-16-17/h2-3,6,8,10-12,16,18H,4-5,7,9,13-15H2,1H3/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.44 g/mol  logS: -2.84921  SlogP: 4.1818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687439  Sterimol/B1: 2.61189  Sterimol/B2: 3.5613  Sterimol/B3: 4.75627
  Sterimol/B4: 8.0253  Sterimol/L: 15.6853 
 
 Surface and Volume Properties
  Accessible surface: 623.716  Positive charged surface: 470.715  Negative charged surface: 153.001  Volume: 339.375
  Hydrophobic surface: 593.784  Hydrophilic surface: 29.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs01958783
IBS-ZINC06624650