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NCID-ZINC04691835

 MMsINC code: MMs02393468
Type: Neutral
Formula: C18H41N3
SMILES:   N(CCCC)(CCCNCCCC)CCCNCCCC
InChI:   InChI=1/C18H41N3/c1-4-7-12-19-14-10-17-21(16-9-6-3)18-11-15-20-13-8-5-2/h19-20H,4-18H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=0.936404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.547 g/mol  logS: -2.55845  SlogP: 3.6481  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315832  Sterimol/B1: 2.8282  Sterimol/B2: 2.97168  Sterimol/B3: 3.94107
  Sterimol/B4: 11.6553  Sterimol/L: 21.8284 
 
 Surface and Volume Properties
  Accessible surface: 731.137  Positive charged surface: 617.292  Negative charged surface: 113.845  Volume: 369.25
  Hydrophobic surface: 623.126  Hydrophilic surface: 108.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02393469
NCID-ZINC04691835