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TYGER-ZINC04204187

 MMsINC code: MMs03950671
Type: Neutral
Formula: C13H29N3
SMILES:   N1CCN(CC1)CCCCCCCCCN
InChI:   InChI=1/C13H29N3/c14-8-6-4-2-1-3-5-7-11-16-12-9-15-10-13-16/h15H,1-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.396 g/mol  logS: -1.44831  SlogP: 1.581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022689  Sterimol/B1: 2.54651  Sterimol/B2: 3.08931  Sterimol/B3: 3.61922
  Sterimol/B4: 4.54247  Sterimol/L: 19.3239 
 
 Surface and Volume Properties
  Accessible surface: 545.244  Positive charged surface: 499.706  Negative charged surface: 45.5373  Volume: 265.75
  Hydrophobic surface: 443.475  Hydrophilic surface: 101.769
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03950672
TYGER-ZINC04204187