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ENAMINE-ZINC04846547

 MMsINC code: MMs01557388
Type: Neutral
Formula: C18H22N2O3
SMILES:   O(C(=O)c1cc(C)c(cc1)C)CC(=O)NC1(CCCCC1)C#N
InChI:   InChI=1/C18H22N2O3/c1-13-6-7-15(10-14(13)2)17(22)23-11-16(21)20-18(12-19)8-4-3-5-9-18/h6-7,10H,3-5,8-9,11H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=76.8139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -4.73553  SlogP: 2.80292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025872  Sterimol/B1: 2.42145  Sterimol/B2: 3.36313  Sterimol/B3: 4.46045
  Sterimol/B4: 5.94794  Sterimol/L: 18.142 
 
 Surface and Volume Properties
  Accessible surface: 593.053  Positive charged surface: 371.522  Negative charged surface: 221.531  Volume: 313.25
  Hydrophobic surface: 467.876  Hydrophilic surface: 125.177
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.