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TYGER-ZINC04204184

 MMsINC code: MMs03950665
Type: Neutral
Formula: C10H23N3
SMILES:   N1CCN(CC1)CCCCCCN
InChI:   InChI=1/C10H23N3/c11-5-3-1-2-4-8-13-9-6-12-7-10-13/h12H,1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.5814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.315 g/mol  logS: 0.09735  SlogP: 0.4107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378183  Sterimol/B1: 2.55344  Sterimol/B2: 3.02149  Sterimol/B3: 3.58792
  Sterimol/B4: 4.61568  Sterimol/L: 15.5999 
 
 Surface and Volume Properties
  Accessible surface: 450.978  Positive charged surface: 415.205  Negative charged surface: 35.7731  Volume: 215.125
  Hydrophobic surface: 350.704  Hydrophilic surface: 100.274
 
 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


MMs03950666
TYGER-ZINC04204184