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ENAMINE-ZINC05859811

 MMsINC code: MMs01642817
Type: Neutral
Formula: C11H20N2O
SMILES:   O=C(N)CCNCCC=1CCCCC=1
InChI:   InChI=1/C11H20N2O/c12-11(14)7-9-13-8-6-10-4-2-1-3-5-10/h4,13H,1-3,5-9H2,(H2,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.0604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.294 g/mol  logS: -1.48531  SlogP: 1.3419  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613212  Sterimol/B1: 3.30957  Sterimol/B2: 3.60329  Sterimol/B3: 3.69109
  Sterimol/B4: 3.74048  Sterimol/L: 15.6367 
 
 Surface and Volume Properties
  Accessible surface: 455.591  Positive charged surface: 355.69  Negative charged surface: 99.9006  Volume: 213.5
  Hydrophobic surface: 314.023  Hydrophilic surface: 141.568
 
 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


MMs01642818
ENAMINE-ZINC05859811