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APOLLO-ZINC00153948

 MMsINC code: MMs00044171
Type: Neutral
Formula: C11H22N2
SMILES:   N(C1CC1)C1CCN(CC1)CCC
InChI:   InChI=1/C11H22N2/c1-2-7-13-8-5-11(6-9-13)12-10-3-4-10/h10-12H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.311 g/mol  logS: -0.88911  SlogP: 1.6128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602128  Sterimol/B1: 2.85065  Sterimol/B2: 2.88036  Sterimol/B3: 3.13773
  Sterimol/B4: 4.65817  Sterimol/L: 14.199 
 
 Surface and Volume Properties
  Accessible surface: 443.816  Positive charged surface: 357.858  Negative charged surface: 85.9575  Volume: 213.5
  Hydrophobic surface: 364.489  Hydrophilic surface: 79.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00044172
APOLLO-ZINC00153948