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ASINEX-ZINC00301547

MMsINC code: MMs00113936

Type: Neutral
Formula: C22H22N2O
SMILES:   OC(CNCc1ccccc1)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C22H22N2O/c25-18(15-23-14-17-8-2-1-3-9-17)16-24-21-12-6-4-10-19(21)20-11-5-7-13-22(20)24/h1-13,18,23,25H,14-16H2/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.6499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.431 g/mol  logS: -4.74777  SlogP: 4.478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681148  Sterimol/B1: 2.17919  Sterimol/B2: 5.15876  Sterimol/B3: 5.96302
  Sterimol/B4: 5.96495  Sterimol/L: 16.7978 
 
 Surface and Volume Properties
  Accessible surface: 621.555  Positive charged surface: 359.801  Negative charged surface: 250.856  Volume: 340.875
  Hydrophobic surface: 577.245  Hydrophilic surface: 44.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00113937
ASINEX-ZINC00301547