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CHEMBRIDGE-ZINC03683544

 MMsINC code: MMs00754333
Type: Neutral
Formula: C12H22N2O
SMILES:   O=CN1CCN(CC1)C1CCCCCC1
InChI:   InChI=1/C12H22N2O/c15-11-13-7-9-14(10-8-13)12-5-3-1-2-4-6-12/h11-12H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.3178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -1.58649  SlogP: 1.4832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13248  Sterimol/B1: 3.00074  Sterimol/B2: 3.30337  Sterimol/B3: 3.54469
  Sterimol/B4: 4.78586  Sterimol/L: 12.9792 
 
 Surface and Volume Properties
  Accessible surface: 423.254  Positive charged surface: 347.962  Negative charged surface: 75.2921  Volume: 225.125
  Hydrophobic surface: 361.924  Hydrophilic surface: 61.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00754334
CHEMBRIDGE-ZINC03683544