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IFLAB-ZINC05255800

 MMsINC code: MMs02085578
Type: Neutral
Formula: C14H26N6
SMILES:   n1c(nc(nc1NC(C)C)NC(C)C)NC1CCCC1
InChI:   InChI=1/C14H26N6/c1-9(2)15-12-18-13(16-10(3)4)20-14(19-12)17-11-7-5-6-8-11/h9-11H,5-8H2,1-4H3,(H3,15,16,17,18,19,20)

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Potential Energy
Epot(MMFF94)=-63.3568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.404 g/mol  logS: -3.90956  SlogP: 2.8667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862148  Sterimol/B1: 2.33801  Sterimol/B2: 3.71902  Sterimol/B3: 4.65113
  Sterimol/B4: 7.96536  Sterimol/L: 14.7912 
 
 Surface and Volume Properties
  Accessible surface: 576.387  Positive charged surface: 446.999  Negative charged surface: 129.388  Volume: 295.375
  Hydrophobic surface: 400.536  Hydrophilic surface: 175.851
 
 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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Ions/Tautomers related molecules: no related molecules available.