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ASINEX-ZINC04965969

 MMsINC code: MMs00414869
Type: Neutral
Formula: C15H24N4O
SMILES:   O=C(NCC(C)C)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C15H24N4O/c1-11(2)10-17-14(20)13-5-8-19(9-6-13)15-16-7-4-12(3)18-15/h4,7,11,13H,5-6,8-10H2,1-3H3,(H,17,20)

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Potential Energy
Epot(MMFF94)=45.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -2.34246  SlogP: 1.77362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0284093  Sterimol/B1: 2.27335  Sterimol/B2: 2.68278  Sterimol/B3: 3.44138
  Sterimol/B4: 6.91163  Sterimol/L: 17.4909 
 
 Surface and Volume Properties
  Accessible surface: 556.884  Positive charged surface: 432.726  Negative charged surface: 124.158  Volume: 286.875
  Hydrophobic surface: 452.042  Hydrophilic surface: 104.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.