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NCID-ZINC04933859

 MMsINC code: MMs02416777
Type: Tautomer
Formula: C19H42N2
SMILES:   N(C(N(CCCC)CCCC)CC)(CCCC)CCCC
InChI:   InChI=1/C19H42N2/c1-6-11-15-20(16-12-7-2)19(10-5)21(17-13-8-3)18-14-9-4/h19H,6-18H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.559 g/mol  logS: -3.97283  SlogP: 5.5269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.511178  Sterimol/B1: 2.1685  Sterimol/B2: 4.76336  Sterimol/B3: 7.33521
  Sterimol/B4: 10.0891  Sterimol/L: 15.4027 
 
 Surface and Volume Properties
  Accessible surface: 655.402  Positive charged surface: 505.357  Negative charged surface: 150.044  Volume: 364
  Hydrophobic surface: 539.212  Hydrophilic surface: 116.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02416776
NCID-ZINC04933859