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ASINEX-ZINC01342021

 MMsINC code: MMs00240245
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-/m0/s1

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Potential Energy
Epot(MMFF94)=49.6763 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: 0.0571271  Sterimol/B1: 2.35469  Sterimol/B2: 3.18711  Sterimol/B3: 3.43964
  Sterimol/B4: 8.06451  Sterimol/L: 15.1156 
 
 Surface and Volume Properties
  Accessible surface: 530.624  Positive charged surface: 424.759  Negative charged surface: 105.865  Volume: 276.75
  Hydrophobic surface: 470.759  Hydrophilic surface: 59.865
 
 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.