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ASINEX-ZINC04967449

 MMsINC code: MMs00416281
Type: Neutral
Formula: C14H22N4O2
SMILES:   O(C)c1nc(nc(c1)C)N1CC(CCC1)C(=O)NCC
InChI:   InChI=1/C14H22N4O2/c1-4-15-13(19)11-6-5-7-18(9-11)14-16-10(2)8-12(17-14)20-3/h8,11H,4-7,9H2,1-3H3,(H,15,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=37.1495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.356 g/mol  logS: -2.30056  SlogP: 1.14612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688937  Sterimol/B1: 2.54829  Sterimol/B2: 4.07894  Sterimol/B3: 4.14116
  Sterimol/B4: 7.67607  Sterimol/L: 14.8922 
 
 Surface and Volume Properties
  Accessible surface: 537.557  Positive charged surface: 420.736  Negative charged surface: 116.822  Volume: 278.875
  Hydrophobic surface: 430.902  Hydrophilic surface: 106.655
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.