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ASINEX-ZINC00027931

MMsINC code: MMs00059483

Type: Neutral
Formula: C20H22N2O
SMILES:   O=C(Nc1ccc(N2CCCCC2)cc1)\C=C\c1ccccc1
InChI:   InChI=1/C20H22N2O/c23-20(14-9-17-7-3-1-4-8-17)21-18-10-12-19(13-11-18)22-15-5-2-6-16-22/h1,3-4,7-14H,2,5-6,15-16H2,(H,21,23)/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=121.507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.409 g/mol  logS: -4.54225  SlogP: 4.3288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178038  Sterimol/B1: 3.10623  Sterimol/B2: 3.41413  Sterimol/B3: 3.83965
  Sterimol/B4: 3.95198  Sterimol/L: 20.6904 
 
 Surface and Volume Properties
  Accessible surface: 592.418  Positive charged surface: 375.719  Negative charged surface: 216.699  Volume: 319.625
  Hydrophobic surface: 535.549  Hydrophilic surface: 56.869
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.