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NCID-ZINC01870705

 MMsINC code: MMs02376251
Type: Tautomer
Formula: C10H28N3+3
SMILES:   [NH+](CCC[NH2+]CCC[NH+](C)C)(C)C
InChI:   InChI=1/C10H25N3/c1-12(2)9-5-7-11-8-6-10-13(3)4/h11H,5-10H2,1-4H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.355 g/mol  logS: 0.51637  SlogP: -3.381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420454  Sterimol/B1: 2.1621  Sterimol/B2: 2.32165  Sterimol/B3: 3.91493
  Sterimol/B4: 4.31574  Sterimol/L: 17.01 
 
 Surface and Volume Properties
  Accessible surface: 497.871  Positive charged surface: 492.891  Negative charged surface: 4.97993  Volume: 240.5
  Hydrophobic surface: 349.158  Hydrophilic surface: 148.713
 
 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:


MMs02376250
NCID-ZINC01870705