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IBS-ZINC02298654

 MMsINC code: MMs01826925
Type: Neutral
Formula: C16H22N2O3
SMILES:   O1C(=O)C(CC1(C(=O)CNc1ncccc1)C)CCCC
InChI:   InChI=1/C16H22N2O3/c1-3-4-7-12-10-16(2,21-15(12)20)13(19)11-18-14-8-5-6-9-17-14/h5-6,8-9,12H,3-4,7,10-11H2,1-2H3,(H,17,18)/t12-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=46.7326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -3.28115  SlogP: 2.5746  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.06185  Sterimol/B1: 2.03642  Sterimol/B2: 3.53479  Sterimol/B3: 3.56824
  Sterimol/B4: 7.64883  Sterimol/L: 17.6986 
 
 Surface and Volume Properties
  Accessible surface: 558.019  Positive charged surface: 378.801  Negative charged surface: 179.218  Volume: 291.25
  Hydrophobic surface: 402.916  Hydrophilic surface: 155.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.