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PUBCHEM-ZINC02534026

 MMsINC code: MMs02896192
Type: Neutral
Formula: C22H28N2
SMILES:   [nH]1c2c(cc(cc2)CCCC)c(CCCCN)c1-c1ccccc1
InChI:   InChI=1/C22H28N2/c1-2-3-9-17-13-14-21-20(16-17)19(12-7-8-15-23)22(24-21)18-10-5-4-6-11-18/h4-6,10-11,13-14,16,24H,2-3,7-9,12,15,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -6.21947  SlogP: 5.45884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706355  Sterimol/B1: 2.67006  Sterimol/B2: 4.43375  Sterimol/B3: 6.15984
  Sterimol/B4: 6.92634  Sterimol/L: 17.6906 
 
 Surface and Volume Properties
  Accessible surface: 655.165  Positive charged surface: 455.931  Negative charged surface: 194.324  Volume: 354.375
  Hydrophobic surface: 542.207  Hydrophilic surface: 112.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs02896193
PUBCHEM-ZINC02534026