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NCID-ZINC01705907

MMsINC code: MMs02334361

Type: Neutral
Formula: C22H17N
SMILES:   [nH]1cc(c(c1-c1ccccc1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H17N/c1-4-10-17(11-5-1)20-16-23-22(19-14-8-3-9-15-19)21(20)18-12-6-2-7-13-18/h1-16,23H

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.5025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.385 g/mol  logS: -7.07604  SlogP: 6.0157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111056  Sterimol/B1: 3.29059  Sterimol/B2: 4.03833  Sterimol/B3: 4.8249
  Sterimol/B4: 6.35321  Sterimol/L: 15.4537 
 
 Surface and Volume Properties
  Accessible surface: 548.27  Positive charged surface: 311.822  Negative charged surface: 236.448  Volume: 313.25
  Hydrophobic surface: 503.345  Hydrophilic surface: 44.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.