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PUBCHEM-ZINC05189839

 MMsINC code: MMs03222036
Type: Neutral
Formula: C11H24N2
SMILES:   N1CCCCCC1CCCCCN
InChI:   InChI=1/C11H24N2/c12-9-5-1-3-7-11-8-4-2-6-10-13-11/h11,13H,1-10,12H2/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.15 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.327 g/mol  logS: -0.81184  SlogP: 2.0377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0638199  Sterimol/B1: 2.65764  Sterimol/B2: 3.42234  Sterimol/B3: 3.68701
  Sterimol/B4: 4.16608  Sterimol/L: 14.9447 
 
 Surface and Volume Properties
  Accessible surface: 447.021  Positive charged surface: 384.072  Negative charged surface: 62.9488  Volume: 217
  Hydrophobic surface: 361.878  Hydrophilic surface: 85.143
 
 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


MMs03222037
PUBCHEM-ZINC05189839