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PUBCHEM-ZINC03689310

MMsINC code: MMs03043004

Type: Neutral
Formula: C22H28N2
SMILES:   [nH]1c2c(cccc2CCCC)c(CCCCN)c1-c1ccccc1
InChI:   InChI=1/C22H28N2/c1-2-3-10-17-13-9-15-20-19(14-7-8-16-23)22(24-21(17)20)18-11-5-4-6-12-18/h4-6,9,11-13,15,24H,2-3,7-8,10,14,16,23H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=45.4035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.48 g/mol  logS: -5.90602  SlogP: 5.45884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656748  Sterimol/B1: 2.85286  Sterimol/B2: 4.13498  Sterimol/B3: 6.00038
  Sterimol/B4: 7.06069  Sterimol/L: 17.9164 
 
 Surface and Volume Properties
  Accessible surface: 643.537  Positive charged surface: 445.483  Negative charged surface: 193.679  Volume: 355
  Hydrophobic surface: 540.724  Hydrophilic surface: 102.813
 
 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


MMs03043005
PUBCHEM-ZINC03689310