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CHEMBLOCK-ZINC03666297

 MMsINC code: MMs00539710
Type: Neutral
Formula: C13H20N2O2
SMILES:   O=C(NC1CC1)C(=O)NCCC=1CCCCC=1
InChI:   InChI=1/C13H20N2O2/c16-12(13(17)15-11-6-7-11)14-9-8-10-4-2-1-3-5-10/h4,11H,1-3,5-9H2,(H,14,16)(H,15,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.315 g/mol  logS: -2.45541  SlogP: 1.2717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437715  Sterimol/B1: 3.07087  Sterimol/B2: 3.61169  Sterimol/B3: 3.69945
  Sterimol/B4: 3.72876  Sterimol/L: 17.1305 
 
 Surface and Volume Properties
  Accessible surface: 509.293  Positive charged surface: 363.833  Negative charged surface: 145.46  Volume: 246
  Hydrophobic surface: 349.127  Hydrophilic surface: 160.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.