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CHEMBRIDGE-ZINC02883680

 MMsINC code: MMs00734926
Type: Neutral
Formula: C16H20N2O3
SMILES:   O1C2(CCC(C)(C2(C)C)C1=O)C(=O)NCc1ncccc1
InChI:   InChI=1/C16H20N2O3/c1-14(2)15(3)7-8-16(14,21-13(15)20)12(19)18-10-11-6-4-5-9-17-11/h4-6,9H,7-8,10H2,1-3H3,(H,18,19)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -2.09874  SlogP: 2.0861  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118265  Sterimol/B1: 2.03909  Sterimol/B2: 3.39733  Sterimol/B3: 4.84556
  Sterimol/B4: 6.33691  Sterimol/L: 15.2112 
 
 Surface and Volume Properties
  Accessible surface: 517.054  Positive charged surface: 331.978  Negative charged surface: 185.076  Volume: 280.5
  Hydrophobic surface: 374.458  Hydrophilic surface: 142.596
 
 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.