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PUBCHEM-ZINC00198370

 MMsINC code: MMs02638503
Type: Neutral
Formula: C16H22N2O2
SMILES:   O=C1NC2=C(C=C1C(=O)NC1CCCCC1)CCCC2
InChI:   InChI=1/C16H22N2O2/c19-15(17-12-7-2-1-3-8-12)13-10-11-6-4-5-9-14(11)18-16(13)20/h10,12H,1-9H2,(H,17,19)(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.364 g/mol  logS: -3.2817  SlogP: 2.3196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418688  Sterimol/B1: 2.72726  Sterimol/B2: 2.80212  Sterimol/B3: 3.65288
  Sterimol/B4: 4.86701  Sterimol/L: 16.578 
 
 Surface and Volume Properties
  Accessible surface: 514.358  Positive charged surface: 378.899  Negative charged surface: 135.459  Volume: 274
  Hydrophobic surface: 423.692  Hydrophilic surface: 90.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.