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ACDBLOCKS-ZINC02582617

 MMsINC code: MMs00001034
Type: Neutral
Formula: C11H22N2
SMILES:   N1CCCCC1C1N(CCCC1)C
InChI:   InChI=1/C11H22N2/c1-13-9-5-3-7-11(13)10-6-2-4-8-12-10/h10-12H,2-9H2,1H3/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -0.76367  SlogP: 1.6128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179838  Sterimol/B1: 2.24635  Sterimol/B2: 3.15919  Sterimol/B3: 4.2579
  Sterimol/B4: 6.44577  Sterimol/L: 11.8194 
 
 Surface and Volume Properties
  Accessible surface: 399.471  Positive charged surface: 354.225  Negative charged surface: 45.2461  Volume: 206.375
  Hydrophobic surface: 386.605  Hydrophilic surface: 12.866
 
 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


MMs00001035
ACDBLOCKS-ZINC02582617