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PUBCHEM-ZINC05761700

 MMsINC code: MMs03375014
Type: Neutral
Formula: C10H24N2
SMILES:   NCCCCC(CCCCN)C
InChI:   InChI=1/C10H24N2/c1-10(6-2-4-8-11)7-3-5-9-12/h10H,2-9,11-12H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.58835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -1.84122  SlogP: 1.8805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379419  Sterimol/B1: 2.01516  Sterimol/B2: 2.5737  Sterimol/B3: 3.35741
  Sterimol/B4: 4.75435  Sterimol/L: 16.6688 
 
 Surface and Volume Properties
  Accessible surface: 456.687  Positive charged surface: 390.256  Negative charged surface: 66.4313  Volume: 210.5
  Hydrophobic surface: 303.696  Hydrophilic surface: 152.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03375015
PUBCHEM-ZINC05761700