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PUBCHEM-ZINC05113031

 MMsINC code: MMs03201427
Type: Neutral
Formula: C11H27N3
SMILES:   NC(CCCCCN)CCCCCN
InChI:   InChI=1/C11H27N3/c12-9-5-1-3-7-11(14)8-4-2-6-10-13/h11H,1-10,12-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-3.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.358 g/mol  logS: -0.27878  SlogP: 1.3519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283557  Sterimol/B1: 2.52603  Sterimol/B2: 2.84411  Sterimol/B3: 3.1
  Sterimol/B4: 4.10041  Sterimol/L: 19.1637 
 
 Surface and Volume Properties
  Accessible surface: 508.095  Positive charged surface: 444.115  Negative charged surface: 63.9807  Volume: 240
  Hydrophobic surface: 331.615  Hydrophilic surface: 176.48
 
 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


MMs03201428
PUBCHEM-ZINC05113031