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ASINEX-ZINC00299462

 MMsINC code: MMs00113140
Type: Tautomer
Formula: C11H26N3+3
SMILES:   [NH2+]1CCC([NH+]2CC[NH+](CC2)CC)CC1
InChI:   InChI=1/C11H23N3/c1-2-13-7-9-14(10-8-13)11-3-5-12-6-4-11/h11-12H,2-10H2,1H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.9162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.35 g/mol  logS: -0.10852  SlogP: -3.4845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0980465  Sterimol/B1: 2.80385  Sterimol/B2: 2.98446  Sterimol/B3: 3.47325
  Sterimol/B4: 4.16427  Sterimol/L: 14.2966 
 
 Surface and Volume Properties
  Accessible surface: 443.697  Positive charged surface: 413.226  Negative charged surface: 30.4715  Volume: 232.5
  Hydrophobic surface: 324.566  Hydrophilic surface: 119.131
 
 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:


MMs00113139
ASINEX-ZINC00299462