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ACDBLOCKS-ZINC04234779

 MMsINC code: MMs00002038
Type: Neutral
Formula: C11H22N2
SMILES:   N1CCCC1CN1CCCCCC1
InChI:   InChI=1/C11H22N2/c1-2-4-9-13(8-3-1)10-11-6-5-7-12-11/h11-12H,1-10H2/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.8315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -0.76367  SlogP: 1.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177415  Sterimol/B1: 3.00747  Sterimol/B2: 3.13961  Sterimol/B3: 4.48358
  Sterimol/B4: 4.86707  Sterimol/L: 12.1118 
 
 Surface and Volume Properties
  Accessible surface: 408.357  Positive charged surface: 350.985  Negative charged surface: 57.372  Volume: 208.375
  Hydrophobic surface: 393.547  Hydrophilic surface: 14.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00002039
ACDBLOCKS-ZINC04234779