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ASINEX-ZINC04966223

 MMsINC code: MMs00415071
Type: Neutral
Formula: C14H22N4O
SMILES:   O=C(NCCCC)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C14H22N4O/c1-2-3-7-15-13(19)12-6-4-10-18(11-12)14-16-8-5-9-17-14/h5,8-9,12H,2-4,6-7,10-11H2,1H3,(H,15,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=39.2001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.357 g/mol  logS: -2.34252  SlogP: 1.6093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0382985  Sterimol/B1: 2.61589  Sterimol/B2: 3.2046  Sterimol/B3: 4.19489
  Sterimol/B4: 6.78933  Sterimol/L: 16.1723 
 
 Surface and Volume Properties
  Accessible surface: 532.704  Positive charged surface: 436.447  Negative charged surface: 96.257  Volume: 270.5
  Hydrophobic surface: 440.817  Hydrophilic surface: 91.887
 
 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.