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PUBCHEM-ZINC06438637

 MMsINC code: MMs03729093
Type: Neutral
Formula: C11H22N2
SMILES:   N1CCCC1C1CCCN(C1)CC
InChI:   InChI=1/C11H22N2/c1-2-13-8-4-5-10(9-13)11-6-3-7-12-11/h10-12H,2-9H2,1H3/t10-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.8058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -0.76367  SlogP: 1.4703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106551  Sterimol/B1: 3.02575  Sterimol/B2: 3.22919  Sterimol/B3: 3.69238
  Sterimol/B4: 4.83063  Sterimol/L: 13.1351 
 
 Surface and Volume Properties
  Accessible surface: 413.158  Positive charged surface: 355.398  Negative charged surface: 57.7605  Volume: 209.75
  Hydrophobic surface: 371.485  Hydrophilic surface: 41.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03729094
PUBCHEM-ZINC06438637