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PUBCHEM-ZINC03636409

 MMsINC code: MMs03029995
Type: Neutral
Formula: C11H20N2O
SMILES:   O=C1N(CCC1)CCCN1CCCC1
InChI:   InChI=1/C11H20N2O/c14-11-5-3-9-13(11)10-4-8-12-6-1-2-7-12/h1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.75265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.294 g/mol  logS: -0.54169  SlogP: 1.0947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792128  Sterimol/B1: 2.24476  Sterimol/B2: 3.00749  Sterimol/B3: 3.95832
  Sterimol/B4: 4.85719  Sterimol/L: 13.8388 
 
 Surface and Volume Properties
  Accessible surface: 441.738  Positive charged surface: 363.056  Negative charged surface: 78.6812  Volume: 213.875
  Hydrophobic surface: 396.842  Hydrophilic surface: 44.896
 
 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


MMs03029996
PUBCHEM-ZINC03636409