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PUBCHEM-ZINC05133569

 MMsINC code: MMs03208488
Type: Neutral
Formula: C22H38N2
SMILES:   N(CC1CCC(CC1)CNCC=1CCCCC=1)CC=1CCCCC=1
InChI:   InChI=1/C22H38N2/c1-3-7-19(8-4-1)15-23-17-21-11-13-22(14-12-21)18-24-16-20-9-5-2-6-10-20/h7,9,21-24H,1-6,8,10-18H2/t21-,22+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.56 g/mol  logS: -3.77696  SlogP: 4.9728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497924  Sterimol/B1: 3.00194  Sterimol/B2: 3.59269  Sterimol/B3: 3.89657
  Sterimol/B4: 8.456  Sterimol/L: 19.1061 
 
 Surface and Volume Properties
  Accessible surface: 677.862  Positive charged surface: 561.41  Negative charged surface: 116.452  Volume: 379
  Hydrophobic surface: 622.087  Hydrophilic surface: 55.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03208489
PUBCHEM-ZINC05133569