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CHEMBRIDGE-ZINC02750089

 MMsINC code: MMs00715161
Type: Neutral
Formula: C12H20N2O2
SMILES:   O=C(NC1CC1)CCCCC(=O)NC1CC1
InChI:   InChI=1/C12H20N2O2/c15-11(13-9-5-6-9)3-1-2-4-12(16)14-10-7-8-10/h9-10H,1-8H2,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.4792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.304 g/mol  logS: -1.20782  SlogP: 1.104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0259885  Sterimol/B1: 2.02133  Sterimol/B2: 3.05539  Sterimol/B3: 3.43769
  Sterimol/B4: 3.61094  Sterimol/L: 17.9889 
 
 Surface and Volume Properties
  Accessible surface: 516.759  Positive charged surface: 372.247  Negative charged surface: 144.511  Volume: 240
  Hydrophobic surface: 335.136  Hydrophilic surface: 181.623
 
 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.