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IBS-ZINC02298655

 MMsINC code: MMs01826926
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-/m1/s1

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Potential Energy
Epot(MMFF94)=46.2351 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: 0.0670362  Sterimol/B1: 2.21519  Sterimol/B2: 3.68147  Sterimol/B3: 3.7571
  Sterimol/B4: 7.133  Sterimol/L: 17.7541 
 
 Surface and Volume Properties
  Accessible surface: 559.943  Positive charged surface: 382.611  Negative charged surface: 177.331  Volume: 293.125
  Hydrophobic surface: 401.572  Hydrophilic surface: 158.371
 
 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.