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ASINEX-ZINC00841249

 MMsINC code: MMs00188010
Type: Neutral
Formula: C15H20N2O3
SMILES:   O1C(CN(CC1C)C(=O)c1ccc(NC(=O)C)cc1)C
InChI:   InChI=1/C15H20N2O3/c1-10-8-17(9-11(2)20-10)15(19)13-4-6-14(7-5-13)16-12(3)18/h4-7,10-11H,8-9H2,1-3H3,(H,16,18)/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -2.58037  SlogP: 1.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648054  Sterimol/B1: 1.969  Sterimol/B2: 2.94355  Sterimol/B3: 4.15539
  Sterimol/B4: 7.21688  Sterimol/L: 15.6013 
 
 Surface and Volume Properties
  Accessible surface: 513.257  Positive charged surface: 340.518  Negative charged surface: 172.739  Volume: 270.5
  Hydrophobic surface: 379.543  Hydrophilic surface: 133.714
 
 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.