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NCID-ZINC01603754

MMsINC code: MMs02256387

Type: Neutral
Formula: C16H27N3
SMILES:   N(=NN(CCCCC)CCCCC)c1ccccc1
InChI:   InChI=1/C16H27N3/c1-3-5-10-14-19(15-11-6-4-2)18-17-16-12-8-7-9-13-16/h7-9,12-13H,3-6,10-11,14-15H2,1-2H3/b18-17+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=35.243 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.413 g/mol  logS: -4.34553  SlogP: 5.3677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0883663  Sterimol/B1: 2.541  Sterimol/B2: 2.63223  Sterimol/B3: 4.43232
  Sterimol/B4: 10.3142  Sterimol/L: 15.7068 
 
 Surface and Volume Properties
  Accessible surface: 599.252  Positive charged surface: 435.392  Negative charged surface: 163.86  Volume: 302.125
  Hydrophobic surface: 552.818  Hydrophilic surface: 46.434
 
 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: 1

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Ions/Tautomers related molecules: no related molecules available.