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PUBCHEM-ZINC03610566

 MMsINC code: MMs03021782
Type: Neutral
Formula: C13H24N6
SMILES:   n1c(nc(nc1NCCCC)N)NC1CCCCC1
InChI:   InChI=1/C13H24N6/c1-2-3-9-15-12-17-11(14)18-13(19-12)16-10-7-5-4-6-8-10/h10H,2-9H2,1H3,(H4,14,15,16,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-79.2794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.377 g/mol  logS: -4.08456  SlogP: 2.4104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0327343  Sterimol/B1: 3.01883  Sterimol/B2: 3.24282  Sterimol/B3: 3.4396
  Sterimol/B4: 5.86604  Sterimol/L: 18.626 
 
 Surface and Volume Properties
  Accessible surface: 555.871  Positive charged surface: 455.616  Negative charged surface: 100.255  Volume: 273.75
  Hydrophobic surface: 363.854  Hydrophilic surface: 192.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.