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IBS-ZINC02250596

MMsINC code: MMs01815251

Type: Neutral
Formula: C20H22N2O2
SMILES:   OCCN(CC#CCn1c2c(c3c1cccc3)cccc2)CCO
InChI:   InChI=1/C20H22N2O2/c23-15-13-21(14-16-24)11-5-6-12-22-19-9-3-1-7-17(19)18-8-2-4-10-20(18)22/h1-4,7-10,23-24H,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.7837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -3.83652  SlogP: 2.35091  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195995  Sterimol/B1: 3.17568  Sterimol/B2: 3.74836  Sterimol/B3: 5.43202
  Sterimol/B4: 8.29824  Sterimol/L: 13.274 
 
 Surface and Volume Properties
  Accessible surface: 594.644  Positive charged surface: 409.982  Negative charged surface: 172.814  Volume: 331.375
  Hydrophobic surface: 478.311  Hydrophilic surface: 116.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules


MMs01815252
IBS-ZINC02250596