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PUBCHEM-ZINC06613497

 MMsINC code: MMs03818547
Type: Neutral
Formula: C10H21N3
SMILES:   N1CCCCC1NC1NCCCC1
InChI:   InChI=1/C10H21N3/c1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h9-13H,1-8H2/t9-,10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.299 g/mol  logS: -0.16112  SlogP: 0.7752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832451  Sterimol/B1: 2.54364  Sterimol/B2: 2.72418  Sterimol/B3: 3.43097
  Sterimol/B4: 4.85883  Sterimol/L: 12.8503 
 
 Surface and Volume Properties
  Accessible surface: 415.296  Positive charged surface: 357.332  Negative charged surface: 57.964  Volume: 202.5
  Hydrophobic surface: 357.476  Hydrophilic surface: 57.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.