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PUBCHEM-ZINC05113136

 MMsINC code: MMs03201486
Type: Neutral
Formula: C10H25N3
SMILES:   N(CCCCCCCN)CCCN
InChI:   InChI=1/C10H25N3/c11-7-4-2-1-3-5-9-13-10-6-8-12/h13H,1-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-10.2821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.331 g/mol  logS: -0.26427  SlogP: 0.834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0203213  Sterimol/B1: 2.20498  Sterimol/B2: 2.54197  Sterimol/B3: 2.54488
  Sterimol/B4: 3.07964  Sterimol/L: 19.095 
 
 Surface and Volume Properties
  Accessible surface: 499.356  Positive charged surface: 441.301  Negative charged surface: 58.0548  Volume: 227.125
  Hydrophobic surface: 346.504  Hydrophilic surface: 152.852
 
 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


MMs03201487
PUBCHEM-ZINC05113136