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IBS-ZINC04306009

 MMsINC code: MMs01883653
Type: Neutral
Formula: C14H24N6O2
SMILES:   O=[N+]([O-])c1c(nc(nc1N)N(CC)CC)NC1CCCCC1
InChI:   InChI=1/C14H24N6O2/c1-3-19(4-2)14-17-12(15)11(20(21)22)13(18-14)16-10-8-6-5-7-9-10/h10H,3-9H2,1-2H3,(H3,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.386 g/mol  logS: -3.87254  SlogP: 2.5578  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107038  Sterimol/B1: 2.17641  Sterimol/B2: 3.96045  Sterimol/B3: 4.55035
  Sterimol/B4: 7.6755  Sterimol/L: 13.9163 
 
 Surface and Volume Properties
  Accessible surface: 548.627  Positive charged surface: 384.323  Negative charged surface: 164.304  Volume: 299.875
  Hydrophobic surface: 329.259  Hydrophilic surface: 219.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.