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ASINEX-ZINC01357853

 MMsINC code: MMs00244967
Type: Neutral
Formula: C15H24N4O
SMILES:   O=C(NCCC(C)C)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C15H24N4O/c1-12(2)6-9-16-14(20)13-5-3-10-19(11-13)15-17-7-4-8-18-15/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3,(H,16,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=47.0066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.384 g/mol  logS: -2.85774  SlogP: 1.8553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0343308  Sterimol/B1: 2.72534  Sterimol/B2: 3.10701  Sterimol/B3: 3.70193
  Sterimol/B4: 7.12738  Sterimol/L: 16.2038 
 
 Surface and Volume Properties
  Accessible surface: 553.058  Positive charged surface: 441.164  Negative charged surface: 111.894  Volume: 287.25
  Hydrophobic surface: 445.431  Hydrophilic surface: 107.627
 
 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.