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PUBCHEM-ZINC05852974

 MMsINC code: MMs03417911
Type: Ionized
Formula: C11H30N3+3
SMILES:   [NH2+](CCCC[NH2+]CC)CCC[NH2+]CC
InChI:   InChI=1/C11H27N3/c1-3-12-8-5-6-9-14-11-7-10-13-4-2/h12-14H,3-11H2,1-2H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.382 g/mol  logS: -0.07792  SlogP: -2.1133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0176421  Sterimol/B1: 2.38259  Sterimol/B2: 2.38704  Sterimol/B3: 2.53667
  Sterimol/B4: 3.01891  Sterimol/L: 20.9551 
 
 Surface and Volume Properties
  Accessible surface: 548.962  Positive charged surface: 492.963  Negative charged surface: 55.9995  Volume: 254.375
  Hydrophobic surface: 396.639  Hydrophilic surface: 152.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs03417910
PUBCHEM-ZINC05852974