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NCID-ZINC05085460

 MMsINC code: MMs02438843
Type: Neutral
Formula: C11H24N2
SMILES:   N(C(C)(C)C)CCCN1CC1(C)C
InChI:   InChI=1/C11H24N2/c1-10(2,3)12-7-6-8-13-9-11(13,4)5/h12H,6-9H2,1-5H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.6986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -1.24203  SlogP: 1.8588  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0886726  Sterimol/B1: 2.57169  Sterimol/B2: 2.92  Sterimol/B3: 3.87925
  Sterimol/B4: 4.43996  Sterimol/L: 14.4527 
 
 Surface and Volume Properties
  Accessible surface: 460.386  Positive charged surface: 331.534  Negative charged surface: 128.851  Volume: 225
  Hydrophobic surface: 385.711  Hydrophilic surface: 74.675
 
 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


MMs02438844
NCID-ZINC05085460