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PUBCHEM-ZINC05820682

 MMsINC code: MMs03399653
Type: Neutral
Formula: C18H39N3
SMILES:   N1(CN(CN(C1)CCCCC)CCCCC)CCCCC
InChI:   InChI=1/C18H39N3/c1-4-7-10-13-19-16-20(14-11-8-5-2)18-21(17-19)15-12-9-6-3/h4-18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-27.1559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.531 g/mol  logS: -3.22781  SlogP: 4.3491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382005  Sterimol/B1: 2.48513  Sterimol/B2: 3.03367  Sterimol/B3: 3.25187
  Sterimol/B4: 11.9345  Sterimol/L: 19.0101 
 
 Surface and Volume Properties
  Accessible surface: 687.886  Positive charged surface: 570.106  Negative charged surface: 117.781  Volume: 354.875
  Hydrophobic surface: 595.796  Hydrophilic surface: 92.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.