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APOLLO-ZINC02572162

MMsINC code: MMs00054721

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

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.2923 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: 0.0896849  Sterimol/B1: 2.53715  Sterimol/B2: 3.73097  Sterimol/B3: 3.81084
  Sterimol/B4: 4.35528  Sterimol/L: 13.5055 
 
 Surface and Volume Properties
  Accessible surface: 433.061  Positive charged surface: 430.795  Negative charged surface: 2.26664  Volume: 209.375
  Hydrophobic surface: 295.512  Hydrophilic surface: 137.549
 
 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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MMs00054720
APOLLO-ZINC02572162