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PUBCHEM-ZINC05178646

 MMsINC code: MMs03220934
Type: Neutral
Formula: C14H32N2
SMILES:   NCCCCCCCCCCCCCCN
InChI:   InChI=1/C14H32N2/c15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16/h1-16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.45392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.424 g/mol  logS: -3.9021  SlogP: 3.585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144268  Sterimol/B1: 2.12045  Sterimol/B2: 2.37505  Sterimol/B3: 2.37591
  Sterimol/B4: 3.00512  Sterimol/L: 22.9309 
 
 Surface and Volume Properties
  Accessible surface: 587.563  Positive charged surface: 514.313  Negative charged surface: 73.2502  Volume: 288.875
  Hydrophobic surface: 454.821  Hydrophilic surface: 132.742
 
 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


MMs03220935
PUBCHEM-ZINC05178646