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ASINEX-ZINC04966168

 MMsINC code: MMs00415024
Type: Neutral
Formula: C14H22N4O
SMILES:   O=C(NC(CC)C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C14H22N4O/c1-3-11(2)17-13(19)12-6-4-9-18(10-12)14-15-7-5-8-16-14/h5,7-8,11-12H,3-4,6,9-10H2,1-2H3,(H,17,19)/t11-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=43.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.357 g/mol  logS: -2.15451  SlogP: 1.6077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110176  Sterimol/B1: 2.20031  Sterimol/B2: 4.74176  Sterimol/B3: 5.66216
  Sterimol/B4: 5.75236  Sterimol/L: 14.3044 
 
 Surface and Volume Properties
  Accessible surface: 519.671  Positive charged surface: 409.184  Negative charged surface: 110.487  Volume: 270.25
  Hydrophobic surface: 423.276  Hydrophilic surface: 96.395
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.