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APOLLO-ZINC02534446

 MMsINC code: MMs00053024
Type: Neutral
Formula: C8H19N3
SMILES:   N1CCN(CC1)CCN(C)C
InChI:   InChI=1/C8H19N3/c1-10(2)7-8-11-5-3-9-4-6-11/h9H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.261 g/mol  logS: 0.6979  SlogP: -0.5468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676653  Sterimol/B1: 2.47821  Sterimol/B2: 2.76768  Sterimol/B3: 3.1514
  Sterimol/B4: 5.10965  Sterimol/L: 12.1353 
 
 Surface and Volume Properties
  Accessible surface: 382.502  Positive charged surface: 370.609  Negative charged surface: 11.8935  Volume: 179.625
  Hydrophobic surface: 346.212  Hydrophilic surface: 36.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00053026
APOLLO-ZINC02534446


MMs00053025
APOLLO-ZINC02534446