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PUBCHEM-ZINC05113424

 MMsINC code: MMs03201678
Type: Neutral
Formula: C10H22N4
SMILES:   N(CCCN)CC#CCNCCCN
InChI:   InChI=1/C10H22N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,3-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.314 g/mol  logS: 0.16108  SlogP: -1.13339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026993  Sterimol/B1: 2.9272  Sterimol/B2: 3.28284  Sterimol/B3: 3.30143
  Sterimol/B4: 4.86632  Sterimol/L: 18.1933 
 
 Surface and Volume Properties
  Accessible surface: 522.928  Positive charged surface: 436.39  Negative charged surface: 86.5381  Volume: 229.125
  Hydrophobic surface: 291.56  Hydrophilic surface: 231.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03201679
PUBCHEM-ZINC05113424