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IFLAB-ZINC05250394

 MMsINC code: MMs02082025
Type: Neutral
Formula: C14H22N6
SMILES:   n1cnc2n(nnc2c1N(CC)C1CCCCC1)CC
InChI:   InChI=1/C14H22N6/c1-3-19(11-8-6-5-7-9-11)13-12-14(16-10-15-13)20(4-2)18-17-12/h10-11H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.372 g/mol  logS: -3.08226  SlogP: 2.6666  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100613  Sterimol/B1: 2.84074  Sterimol/B2: 3.96699  Sterimol/B3: 4.51738
  Sterimol/B4: 5.89378  Sterimol/L: 14.4276 
 
 Surface and Volume Properties
  Accessible surface: 505.898  Positive charged surface: 379.037  Negative charged surface: 126.861  Volume: 272.875
  Hydrophobic surface: 372.669  Hydrophilic surface: 133.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.