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IFLAB-ZINC04375007

 MMsINC code: MMs02049764
Type: Neutral
Formula: C14H22N6O
SMILES:   O(CCNc1nc(N2CCCCC2)c2c(n1)n(nc2)C)C
InChI:   InChI=1/C14H22N6O/c1-19-12-11(10-16-19)13(20-7-4-3-5-8-20)18-14(17-12)15-6-9-21-2/h10H,3-9H2,1-2H3,(H,15,17,18)

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Potential Energy
Epot(MMFF94)=70.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.371 g/mol  logS: -2.76263  SlogP: 1.7711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482116  Sterimol/B1: 2.40673  Sterimol/B2: 3.03438  Sterimol/B3: 3.34074
  Sterimol/B4: 9.82945  Sterimol/L: 15.0446 
 
 Surface and Volume Properties
  Accessible surface: 559.883  Positive charged surface: 494.814  Negative charged surface: 60.6101  Volume: 285.375
  Hydrophobic surface: 474.1  Hydrophilic surface: 85.783
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.