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CHEMDIV-ZINC06753072

MMsINC code: MMs01016231

Type: Neutral
Formula: C20H22N2O2
SMILES:   O1CCCC1c1nc2c(n1CCOc1cc(ccc1)C)cccc2
InChI:   InChI=1/C20H22N2O2/c1-15-6-4-7-16(14-15)23-13-11-22-18-9-3-2-8-17(18)21-20(22)19-10-5-12-24-19/h2-4,6-9,14,19H,5,10-13H2,1H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.408 g/mol  logS: -4.51763  SlogP: 4.63712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962153  Sterimol/B1: 2.93443  Sterimol/B2: 5.11922  Sterimol/B3: 5.92668
  Sterimol/B4: 6.76258  Sterimol/L: 15.8597 
 
 Surface and Volume Properties
  Accessible surface: 611.047  Positive charged surface: 396.866  Negative charged surface: 214.18  Volume: 326.375
  Hydrophobic surface: 570.961  Hydrophilic surface: 40.086
 
 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: no related molecules available.