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PUBCHEM-ZINC05159591

 MMsINC code: MMs03215394
Type: Neutral
Formula: C16H20N2O3
SMILES:   o1nc(-c2cccc(CC(C)C)c2NC)c(C(O)=O)c1C
InChI:   InChI=1/C16H20N2O3/c1-9(2)8-11-6-5-7-12(14(11)17-4)15-13(16(19)20)10(3)21-18-15/h5-7,9,17H,8H2,1-4H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.347 g/mol  logS: -4.21179  SlogP: 3.58839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801279  Sterimol/B1: 2.93213  Sterimol/B2: 3.70711  Sterimol/B3: 4.2208
  Sterimol/B4: 6.23  Sterimol/L: 14.6171 
 
 Surface and Volume Properties
  Accessible surface: 523.364  Positive charged surface: 325.173  Negative charged surface: 198.192  Volume: 284.25
  Hydrophobic surface: 376.716  Hydrophilic surface: 146.648
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03215395
PUBCHEM-ZINC05159591