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IBS-ZINC05209331

 MMsINC code: MMs01931159
Type: Neutral
Formula: C23H29N3O2
SMILES:   O(CCCn1c2c(nc1CN1CCCCC1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C23H29N3O2/c1-27-19-10-12-20(13-11-19)28-17-7-16-26-22-9-4-3-8-21(22)24-23(26)18-25-14-5-2-6-15-25/h3-4,8-13H,2,5-7,14-18H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.9597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.504 g/mol  logS: -4.25288  SlogP: 5.0327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868698  Sterimol/B1: 3.14082  Sterimol/B2: 4.99866  Sterimol/B3: 6.71899
  Sterimol/B4: 6.75715  Sterimol/L: 18.5119 
 
 Surface and Volume Properties
  Accessible surface: 691.447  Positive charged surface: 500.349  Negative charged surface: 191.099  Volume: 392.25
  Hydrophobic surface: 653.026  Hydrophilic surface: 38.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01931160
IBS-ZINC05209331