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APOLLO-ZINC02379471

 MMsINC code: MMs00051514
Type: Tautomer
Formula: C11H26N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CCC[NH+]1CCCC1
InChI:   InChI=1/C11H23N3/c1-2-7-13(6-1)8-3-9-14-10-4-12-5-11-14/h12H,1-11H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.35 g/mol  logS: 0.01692  SlogP: -3.4829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748785  Sterimol/B1: 2.46873  Sterimol/B2: 2.71755  Sterimol/B3: 4.28054
  Sterimol/B4: 4.32184  Sterimol/L: 14.7772 
 
 Surface and Volume Properties
  Accessible surface: 462.229  Positive charged surface: 442.056  Negative charged surface: 20.1726  Volume: 237
  Hydrophobic surface: 354.162  Hydrophilic surface: 108.067
 
 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:


MMs00051513
APOLLO-ZINC02379471