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ASINEX-ZINC01342017

 MMsINC code: MMs00240244
Type: Neutral
Formula: C15H22N4O
SMILES:   O=C(NC1CCCC1)C1CCCN(C1)c1ncccn1
InChI:   InChI=1/C15H22N4O/c20-14(18-13-6-1-2-7-13)12-5-3-10-19(11-12)15-16-8-4-9-17-15/h4,8-9,12-13H,1-3,5-7,10-11H2,(H,18,20)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=49.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.368 g/mol  logS: -2.25424  SlogP: 1.7518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711414  Sterimol/B1: 2.43175  Sterimol/B2: 3.33675  Sterimol/B3: 3.49103
  Sterimol/B4: 8.37056  Sterimol/L: 14.8013 
 
 Surface and Volume Properties
  Accessible surface: 527.732  Positive charged surface: 423.753  Negative charged surface: 103.98  Volume: 278.375
  Hydrophobic surface: 465.608  Hydrophilic surface: 62.124
 
 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.