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PUBCHEM-ZINC05883000

 MMsINC code: MMs03427240
Type: Neutral
Formula: C18H30N6
SMILES:   n1c(N)c2nc(CCCCCC)c(nc2nc1N)CCCCCC
InChI:   InChI=1/C18H30N6/c1-3-5-7-9-11-13-14(12-10-8-6-4-2)22-17-15(21-13)16(19)23-18(20)24-17/h3-12H2,1-2H3,(H4,19,20,22,23,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.6976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.48 g/mol  logS: -6.33084  SlogP: 3.82974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838416  Sterimol/B1: 2.15158  Sterimol/B2: 2.76226  Sterimol/B3: 4.4215
  Sterimol/B4: 13.5558  Sterimol/L: 16.3046 
 
 Surface and Volume Properties
  Accessible surface: 668.139  Positive charged surface: 522.79  Negative charged surface: 145.349  Volume: 350.875
  Hydrophobic surface: 408.604  Hydrophilic surface: 259.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.