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APOLLO-ZINC02572559

 MMsINC code: MMs00054761
Type: Tautomer
Formula: C10H24N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CC[NH+]1CCCC1
InChI:   InChI=1/C10H21N3/c1-2-6-12(5-1)9-10-13-7-3-11-4-8-13/h11H,1-10H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.323 g/mol  logS: 0.21869  SlogP: -3.873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867522  Sterimol/B1: 2.46837  Sterimol/B2: 3.06076  Sterimol/B3: 4.23736
  Sterimol/B4: 4.26541  Sterimol/L: 13.5982 
 
 Surface and Volume Properties
  Accessible surface: 434.229  Positive charged surface: 415.172  Negative charged surface: 19.0575  Volume: 216.625
  Hydrophobic surface: 327.899  Hydrophilic surface: 106.33
 
 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:


MMs00054760
APOLLO-ZINC02572559