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IFLAB-ZINC04374915

 MMsINC code: MMs02049710
Type: Neutral
Formula: C15H24N6O
SMILES:   O(CCNc1nc(NC2CCCCC2)c2c(n1)n(nc2)C)C
InChI:   InChI=1/C15H24N6O/c1-21-14-12(10-17-21)13(18-11-6-4-3-5-7-11)19-15(20-14)16-8-9-22-2/h10-11H,3-9H2,1-2H3,(H2,16,18,19,20)

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Potential Energy
Epot(MMFF94)=24.0689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.398 g/mol  logS: -3.34867  SlogP: 2.5254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673435  Sterimol/B1: 2.46571  Sterimol/B2: 3.5954  Sterimol/B3: 3.59704
  Sterimol/B4: 10.7741  Sterimol/L: 14.0597 
 
 Surface and Volume Properties
  Accessible surface: 596.246  Positive charged surface: 522.903  Negative charged surface: 67.7819  Volume: 305.375
  Hydrophobic surface: 514.404  Hydrophilic surface: 81.842
 
 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.