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ASINEX-ZINC04965955

 MMsINC code: MMs00414859
Type: Neutral
Formula: C15H24N4O
SMILES:   O=C(NC(CC)C)C1CCN(CC1)c1nc(ccn1)C
InChI:   InChI=1/C15H24N4O/c1-4-11(2)17-14(20)13-6-9-19(10-7-13)15-16-8-5-12(3)18-15/h5,8,11,13H,4,6-7,9-10H2,1-3H3,(H,17,20)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -2.4679  SlogP: 1.91612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343562  Sterimol/B1: 2.42284  Sterimol/B2: 2.83865  Sterimol/B3: 3.54364
  Sterimol/B4: 6.70108  Sterimol/L: 16.3331 
 
 Surface and Volume Properties
  Accessible surface: 551.742  Positive charged surface: 424.937  Negative charged surface: 126.805  Volume: 289.25
  Hydrophobic surface: 449.37  Hydrophilic surface: 102.372
 
 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.