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ASINEX-ZINC01226461

MMsINC code: MMs00233190

Type: Tautomer
Formula: C22H28N2
SMILES:   n1(c2c(cc(cc2)CN(C)C2CCCCC2)c2c1cccc2)CC
InChI:   InChI=1/C22H28N2/c1-3-24-21-12-8-7-11-19(21)20-15-17(13-14-22(20)24)16-23(2)18-9-5-4-6-10-18/h7-8,11-15,18H,3-6,9-10,16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=65.668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -5.08527  SlogP: 6.1117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0567901  Sterimol/B1: 2.13239  Sterimol/B2: 2.40301  Sterimol/B3: 4.62948
  Sterimol/B4: 8.17792  Sterimol/L: 17.4526 
 
 Surface and Volume Properties
  Accessible surface: 603.532  Positive charged surface: 417.349  Negative charged surface: 175.559  Volume: 346.875
  Hydrophobic surface: 574.4  Hydrophilic surface: 29.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1

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MMs00233189
ASINEX-ZINC01226461