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ASINEX-ZINC00085809

MMsINC code: MMs00072325

Type: Neutral
Formula: C22H21N3O
SMILES:   O=C(N1CCN(CC1)c1ncccc1)c1ccccc1-c1ccccc1
InChI:   InChI=1/C22H21N3O/c26-22(20-11-5-4-10-19(20)18-8-2-1-3-9-18)25-16-14-24(15-17-25)21-12-6-7-13-23-21/h1-13H,14-17H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=153.294 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.43 g/mol  logS: -4.77511  SlogP: 3.711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557301  Sterimol/B1: 2.42461  Sterimol/B2: 2.90839  Sterimol/B3: 3.79256
  Sterimol/B4: 8.53124  Sterimol/L: 17.5089 
 
 Surface and Volume Properties
  Accessible surface: 599.456  Positive charged surface: 389.151  Negative charged surface: 207.964  Volume: 344.75
  Hydrophobic surface: 555.943  Hydrophilic surface: 43.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.