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PUBCHEM-ZINC05456260

 MMsINC code: MMs03274796
Type: Neutral
Formula: C12H20N2O2
SMILES:   O=C(NCCC=1CCCCC=1)C(=O)NCC
InChI:   InChI=1/C12H20N2O2/c1-2-13-11(15)12(16)14-9-8-10-6-4-3-5-7-10/h6H,2-5,7-9H2,1H3,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -2.23024  SlogP: 1.1292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465437  Sterimol/B1: 3.02928  Sterimol/B2: 3.13911  Sterimol/B3: 3.97649
  Sterimol/B4: 3.98762  Sterimol/L: 17.262 
 
 Surface and Volume Properties
  Accessible surface: 492.805  Positive charged surface: 367.518  Negative charged surface: 125.287  Volume: 235
  Hydrophobic surface: 354.527  Hydrophilic surface: 138.278
 
 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.