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CHEMBLOCK-ZINC04622212

 MMsINC code: MMs00563030
Type: Neutral
Formula: C22H36N2O
SMILES:   O(C)c1cc2c([nH]c(C)c2CCN(CCC(C)C)CCC(C)C)cc1
InChI:   InChI=1/C22H36N2O/c1-16(2)9-12-24(13-10-17(3)4)14-11-20-18(5)23-22-8-7-19(25-6)15-21(20)22/h7-8,15-17,23H,9-14H2,1-6H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.543 g/mol  logS: -5.09031  SlogP: 5.42159  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110673  Sterimol/B1: 2.37987  Sterimol/B2: 2.48542  Sterimol/B3: 5.90623
  Sterimol/B4: 10.9131  Sterimol/L: 16.6528 
 
 Surface and Volume Properties
  Accessible surface: 694.878  Positive charged surface: 509.802  Negative charged surface: 180.299  Volume: 389.625
  Hydrophobic surface: 575.485  Hydrophilic surface: 119.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00563031
CHEMBLOCK-ZINC04622212