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TYGER-ZINC04204185

 MMsINC code: MMs03950667
Type: Neutral
Formula: C11H25N3
SMILES:   N1CCN(CC1)CCCCCCCN
InChI:   InChI=1/C11H25N3/c12-6-4-2-1-3-5-9-14-10-7-13-8-11-14/h13H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.342 g/mol  logS: -0.41787  SlogP: 0.8008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312832  Sterimol/B1: 2.55324  Sterimol/B2: 3.06098  Sterimol/B3: 3.57207
  Sterimol/B4: 4.59076  Sterimol/L: 16.8539 
 
 Surface and Volume Properties
  Accessible surface: 484.392  Positive charged surface: 445.26  Negative charged surface: 39.1314  Volume: 234.125
  Hydrophobic surface: 382.623  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


MMs03950668
TYGER-ZINC04204185