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PUBCHEM-ZINC06764024

 MMsINC code: MMs03857563
Type: Neutral
Formula: C15H20N2O2
SMILES:   OC(=O)c1ccc(cc1)\C=N/N1C(CCCC1C)C
InChI:   InChI=1/C15H20N2O2/c1-11-4-3-5-12(2)17(11)16-10-13-6-8-14(9-7-13)15(18)19/h6-12H,3-5H2,1-2H3,(H,18,19)/b16-10-/t11-,12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.337 g/mol  logS: -2.6366  SlogP: 2.9816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250997  Sterimol/B1: 2.34151  Sterimol/B2: 3.8879  Sterimol/B3: 5.37561
  Sterimol/B4: 6.95932  Sterimol/L: 13.1209 
 
 Surface and Volume Properties
  Accessible surface: 472.904  Positive charged surface: 320.246  Negative charged surface: 152.658  Volume: 259.875
  Hydrophobic surface: 323.343  Hydrophilic surface: 149.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03857564
PUBCHEM-ZINC06764024