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PUBCHEM-ZINC03715981

 MMsINC code: MMs03055281
Type: Neutral
Formula: C14H19N3O
SMILES:   O(C)c1ccc(cc1-c1[nH]nc(N)c1)C(CC)C
InChI:   InChI=1/C14H19N3O/c1-4-9(2)10-5-6-13(18-3)11(7-10)12-8-14(15)17-16-12/h5-9H,4H2,1-3H3,(H3,15,16,17)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=46.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.326 g/mol  logS: -4.3182  SlogP: 3.181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723356  Sterimol/B1: 2.53932  Sterimol/B2: 3.5042  Sterimol/B3: 4.68418
  Sterimol/B4: 6.28688  Sterimol/L: 14.6896 
 
 Surface and Volume Properties
  Accessible surface: 492.763  Positive charged surface: 359.07  Negative charged surface: 133.693  Volume: 255.375
  Hydrophobic surface: 310.107  Hydrophilic surface: 182.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.