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ASINEX-ZINC04384333

 MMsINC code: MMs00328996
Type: Tautomer
Formula: C9H24N3+3
SMILES:   [NH2+](CCC[NH+]1CC[NH+](CC1)C)C
InChI:   InChI=1/C9H21N3/c1-10-4-3-5-12-8-6-11(2)7-9-12/h10H,3-9H2,1-2H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.2086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.312 g/mol  logS: 0.5693  SlogP: -4.0171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521493  Sterimol/B1: 2.95043  Sterimol/B2: 3.12966  Sterimol/B3: 3.4979
  Sterimol/B4: 4.00864  Sterimol/L: 14.8902 
 
 Surface and Volume Properties
  Accessible surface: 432.35  Positive charged surface: 429.801  Negative charged surface: 2.54844  Volume: 210.375
  Hydrophobic surface: 300.329  Hydrophilic surface: 132.021
 
 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:


MMs00328995
ASINEX-ZINC04384333