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NCID-ZINC01554726

 MMsINC code: MMs02218988
Type: Neutral
Formula: C16H20N2O4
SMILES:   O=C1NC(=O)N(COCCO)C(Cc2ccccc2)=C1CC
InChI:   InChI=1/C16H20N2O4/c1-2-13-14(10-12-6-4-3-5-7-12)18(11-22-9-8-19)16(21)17-15(13)20/h3-7,19H,2,8-11H2,1H3,(H,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.346 g/mol  logS: -2.613  SlogP: 1.41137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26335  Sterimol/B1: 2.21589  Sterimol/B2: 2.2457  Sterimol/B3: 6.43272
  Sterimol/B4: 8.81706  Sterimol/L: 13.8669 
 
 Surface and Volume Properties
  Accessible surface: 525.095  Positive charged surface: 335.291  Negative charged surface: 189.804  Volume: 287.25
  Hydrophobic surface: 332.134  Hydrophilic surface: 192.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.