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PUBCHEM-ZINC05018783

 MMsINC code: MMs03189910
Type: Neutral
Formula: C7H19N3
SMILES:   N(CCC)CCNCCN
InChI:   InChI=1/C7H19N3/c1-2-4-9-6-7-10-5-3-8/h9-10H,2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.16061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 145.25 g/mol  logS: 0.65524  SlogP: -0.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295984  Sterimol/B1: 2.54953  Sterimol/B2: 2.62158  Sterimol/B3: 2.73522
  Sterimol/B4: 3.12928  Sterimol/L: 15.5152 
 
 Surface and Volume Properties
  Accessible surface: 414.235  Positive charged surface: 361.22  Negative charged surface: 53.0147  Volume: 175.25
  Hydrophobic surface: 284.812  Hydrophilic surface: 129.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03189911
PUBCHEM-ZINC05018783