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ACROSORGANICS-ZINC01656877

 MMsINC code: MMs00010330
Type: Neutral
Formula: C9H24N4
SMILES:   N(CCCNCCCN)CCCN
InChI:   InChI=1/C9H24N4/c10-4-1-6-12-8-3-9-13-7-2-5-11/h12-13H,1-11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-14.55 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.319 g/mol  logS: 0.88755  SlogP: -0.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184601  Sterimol/B1: 2.33436  Sterimol/B2: 2.51374  Sterimol/B3: 2.77453
  Sterimol/B4: 3.24746  Sterimol/L: 19.0092 
 
 Surface and Volume Properties
  Accessible surface: 494.962  Positive charged surface: 442.685  Negative charged surface: 52.2775  Volume: 222.125
  Hydrophobic surface: 325.279  Hydrophilic surface: 169.683
 
 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


MMs00010331
ACROSORGANICS-ZINC01656877