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ASINEX-ZINC03099662

 MMsINC code: MMs00285959
Type: Neutral
Formula: C14H28N6
SMILES:   n1c(nc(nc1N(CC)CC)NCCC)N(CC)CC
InChI:   InChI=1/C14H28N6/c1-6-11-15-12-16-13(19(7-2)8-3)18-14(17-12)20(9-4)10-5/h6-11H2,1-5H3,(H,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-62.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.42 g/mol  logS: -3.74452  SlogP: 2.3859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107932  Sterimol/B1: 3.62842  Sterimol/B2: 3.6948  Sterimol/B3: 4.74415
  Sterimol/B4: 7.08489  Sterimol/L: 14.7717 
 
 Surface and Volume Properties
  Accessible surface: 584.056  Positive charged surface: 464.421  Negative charged surface: 119.635  Volume: 308
  Hydrophobic surface: 394.564  Hydrophilic surface: 189.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.