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SIAL-ZINC04530102

 MMsINC code: MMs03917409
Type: Neutral
Formula: C8H22N4
SMILES:   N(CCCCNCCN)CCN
InChI:   InChI=1/C8H22N4/c9-3-7-11-5-1-2-6-12-8-4-10/h11-12H,1-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.16341 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.292 g/mol  logS: 1.08932  SlogP: -1.1368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225206  Sterimol/B1: 2.31819  Sterimol/B2: 2.52911  Sterimol/B3: 2.63475
  Sterimol/B4: 3.19907  Sterimol/L: 17.7419 
 
 Surface and Volume Properties
  Accessible surface: 463.835  Positive charged surface: 417.809  Negative charged surface: 46.0256  Volume: 202.5
  Hydrophobic surface: 291.912  Hydrophilic surface: 171.923
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03917410
SIAL-ZINC04530102