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CHEMBRIDGE-ZINC01227275

 MMsINC code: MMs00691105
Type: Tautomer
Formula: C22H26N2
SMILES:   [nH]1c2c(cccc2)c(CN2CCC(CC2)Cc2ccccc2)c1C
InChI:   InChI=1/C22H26N2/c1-17-21(20-9-5-6-10-22(20)23-17)16-24-13-11-19(12-14-24)15-18-7-3-2-4-8-18/h2-10,19,23H,11-16H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.0613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.464 g/mol  logS: -4.63115  SlogP: 5.19739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133203  Sterimol/B1: 2.47373  Sterimol/B2: 2.50773  Sterimol/B3: 6.2723
  Sterimol/B4: 6.91181  Sterimol/L: 16.6787 
 
 Surface and Volume Properties
  Accessible surface: 601.239  Positive charged surface: 395.082  Negative charged surface: 201.438  Volume: 341.75
  Hydrophobic surface: 569.399  Hydrophilic surface: 31.84
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00691104
CHEMBRIDGE-ZINC01227275