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ASINEX-ZINC00237726

 MMsINC code: MMs00096243
Type: Neutral
Formula: C14H19N3O
SMILES:   OC(c1ccc(N(C)C)cc1)c1nccn1CC
InChI:   InChI=1/C14H19N3O/c1-4-17-10-9-15-14(17)13(18)11-5-7-12(8-6-11)16(2)3/h5-10,13,18H,4H2,1-3H3/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=69.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -1.50847  SlogP: 2.4126  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112907  Sterimol/B1: 2.4851  Sterimol/B2: 3.40334  Sterimol/B3: 4.38092
  Sterimol/B4: 6.35008  Sterimol/L: 13.2877 
 
 Surface and Volume Properties
  Accessible surface: 477.917  Positive charged surface: 367.53  Negative charged surface: 110.387  Volume: 253.375
  Hydrophobic surface: 395.9  Hydrophilic surface: 82.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.