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ASINEX-ZINC04218211

 MMsINC code: MMs00319074
Type: Neutral
Formula: C12H22N2O
SMILES:   O=C(N1CCCCCC1)C1CCNCC1
InChI:   InChI=1/C12H22N2O/c15-12(11-5-7-13-8-6-11)14-9-3-1-2-4-10-14/h11,13H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.321 g/mol  logS: -0.68884  SlogP: 1.3886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138509  Sterimol/B1: 2.27501  Sterimol/B2: 3.43177  Sterimol/B3: 4.58164
  Sterimol/B4: 4.65472  Sterimol/L: 12.0537 
 
 Surface and Volume Properties
  Accessible surface: 418.522  Positive charged surface: 348.841  Negative charged surface: 69.6804  Volume: 224.125
  Hydrophobic surface: 368.546  Hydrophilic surface: 49.976
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00319075
ASINEX-ZINC04218211