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IFLAB-ZINC04375005

 MMsINC code: MMs02049763
Type: Neutral
Formula: C14H22N6O
SMILES:   OCCCNc1nc(N2CCCCC2)c2c(n1)n(nc2)C
InChI:   InChI=1/C14H22N6O/c1-19-12-11(10-16-19)13(20-7-3-2-4-8-20)18-14(17-12)15-6-5-9-21/h10,21H,2-9H2,1H3,(H,15,17,18)

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Potential Energy
Epot(MMFF94)=56.8583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.371 g/mol  logS: -2.61922  SlogP: 1.5071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343266  Sterimol/B1: 2.41938  Sterimol/B2: 3.10737  Sterimol/B3: 3.15271
  Sterimol/B4: 9.15205  Sterimol/L: 16.3766 
 
 Surface and Volume Properties
  Accessible surface: 556.809  Positive charged surface: 473.52  Negative charged surface: 78.8302  Volume: 282.875
  Hydrophobic surface: 423.426  Hydrophilic surface: 133.383
 
 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.