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PUBCHEM-ZINC02557984

 MMsINC code: MMs02900679
Type: Neutral
Formula: C11H26N2
SMILES:   NCC(CCCC)(CCCN)CC
InChI:   InChI=1/C11H26N2/c1-3-5-7-11(4-2,10-13)8-6-9-12/h3-10,12-13H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.343 g/mol  logS: -2.04299  SlogP: 2.2706  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112047  Sterimol/B1: 2.99387  Sterimol/B2: 3.10353  Sterimol/B3: 4.65117
  Sterimol/B4: 4.81516  Sterimol/L: 14.463 
 
 Surface and Volume Properties
  Accessible surface: 440.562  Positive charged surface: 352.991  Negative charged surface: 87.5712  Volume: 225.75
  Hydrophobic surface: 281.049  Hydrophilic surface: 159.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02900680
PUBCHEM-ZINC02557984