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IFLAB-ZINC02685013

 MMsINC code: MMs01993062
Type: Tautomer
Formula: C14H22N4
SMILES:   [nH]1c2c(nc1NCCCN(CC)CC)cccc2
InChI:   InChI=1/C14H22N4/c1-3-18(4-2)11-7-10-15-14-16-12-8-5-6-9-13(12)17-14/h5-6,8-9H,3-4,7,10-11H2,1-2H3,(H2,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.358 g/mol  logS: -2.95686  SlogP: 2.7067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352146  Sterimol/B1: 2.33741  Sterimol/B2: 3.06186  Sterimol/B3: 3.75488
  Sterimol/B4: 6.08097  Sterimol/L: 17.1188 
 
 Surface and Volume Properties
  Accessible surface: 530.895  Positive charged surface: 382.919  Negative charged surface: 147.977  Volume: 266
  Hydrophobic surface: 406.792  Hydrophilic surface: 124.103
 
 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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Parent related molecule:


MMs01993061
IFLAB-ZINC02685013