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ENAMINE-ZINC03463356

 MMsINC code: MMs01458314
Type: Neutral
Formula: C16H25N3O4
SMILES:   O1CCN(CC1)C(=O)CN1C(=O)C2(NC1=O)CCCCCCC2
InChI:   InChI=1/C16H25N3O4/c20-13(18-8-10-23-11-9-18)12-19-14(21)16(17-15(19)22)6-4-2-1-3-5-7-16/h1-12H2,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.393 g/mol  logS: -2.89413  SlogP: 0.8801  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881618  Sterimol/B1: 3.12281  Sterimol/B2: 3.96597  Sterimol/B3: 4.26847
  Sterimol/B4: 5.31886  Sterimol/L: 15.8445 
 
 Surface and Volume Properties
  Accessible surface: 536.221  Positive charged surface: 408.931  Negative charged surface: 127.289  Volume: 301.625
  Hydrophobic surface: 415.194  Hydrophilic surface: 121.027
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.