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PUBCHEM-ZINC03715982

 MMsINC code: MMs03055282
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-/m0/s1

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Potential Energy
Epot(MMFF94)=46.0919 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: 0.0809152  Sterimol/B1: 2.39368  Sterimol/B2: 3.3795  Sterimol/B3: 4.91226
  Sterimol/B4: 6.35182  Sterimol/L: 14.4533 
 
 Surface and Volume Properties
  Accessible surface: 494.296  Positive charged surface: 362.878  Negative charged surface: 131.418  Volume: 253.875
  Hydrophobic surface: 311.147  Hydrophilic surface: 183.149
 
 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.