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NCID-ZINC05758572

 MMsINC code: MMs02494810
Type: Tautomer
Formula: C18H35N
SMILES:   N1(CCCCCCCCCCCC1)C1CCCCC1
InChI:   InChI=1/C18H35N/c1-2-4-6-8-13-17-19(16-12-7-5-3-1)18-14-10-9-11-15-18/h18H,1-17H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.485 g/mol  logS: -5.00681  SlogP: 5.5357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120725  Sterimol/B1: 3.54778  Sterimol/B2: 3.59676  Sterimol/B3: 4.52792
  Sterimol/B4: 5.7639  Sterimol/L: 13.8179 
 
 Surface and Volume Properties
  Accessible surface: 511.185  Positive charged surface: 429.15  Negative charged surface: 82.0349  Volume: 315.125
  Hydrophobic surface: 511.185  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02494809
NCID-ZINC05758572