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NCID-ZINC04984466

 MMsINC code: MMs02424339
Type: Neutral
Formula: C12H22N2O2
SMILES:   O=C1NCCCCCCNC(=O)CCCC1
InChI:   InChI=1/C12H22N2O2/c15-11-7-3-4-8-12(16)14-10-6-2-1-5-9-13-11/h1-10H2,(H,13,15)(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.32 g/mol  logS: -1.05898  SlogP: 1.3532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16157  Sterimol/B1: 2.69057  Sterimol/B2: 3.58956  Sterimol/B3: 4.72055
  Sterimol/B4: 6.0104  Sterimol/L: 10.7107 
 
 Surface and Volume Properties
  Accessible surface: 419.33  Positive charged surface: 337.67  Negative charged surface: 81.6597  Volume: 236
  Hydrophobic surface: 339.499  Hydrophilic surface: 79.831
 
 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.