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PUBCHEM-ZINC03581040

 MMsINC code: MMs03016939
Type: Neutral
Formula: C10H25N3
SMILES:   N(CCCCNCCC)CCCN
InChI:   InChI=1/C10H25N3/c1-2-7-12-8-3-4-9-13-10-5-6-11/h12-13H,2-11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-12.0282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.331 g/mol  logS: 0.04993  SlogP: 0.7046  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0190943  Sterimol/B1: 2.47804  Sterimol/B2: 2.65837  Sterimol/B3: 2.68552
  Sterimol/B4: 3.11837  Sterimol/L: 19.2775 
 
 Surface and Volume Properties
  Accessible surface: 506.348  Positive charged surface: 439.391  Negative charged surface: 66.9567  Volume: 227.5
  Hydrophobic surface: 377.662  Hydrophilic surface: 128.686
 
 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


MMs03016940
PUBCHEM-ZINC03581040