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APOLLO-ZINC02572557

 MMsINC code: MMs00054755
Type: Tautomer
Formula: C10H24N3+3
SMILES:   [NH2+]1CC[NH+](CC1)C1CC[NH+](CC1)C
InChI:   InChI=1/C10H21N3/c1-12-6-2-10(3-7-12)13-8-4-11-5-9-13/h10-11H,2-9H2,1H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.0952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.323 g/mol  logS: 0.21869  SlogP: -3.8746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710834  Sterimol/B1: 2.77777  Sterimol/B2: 2.96509  Sterimol/B3: 3.64461
  Sterimol/B4: 3.64476  Sterimol/L: 12.9766 
 
 Surface and Volume Properties
  Accessible surface: 417.479  Positive charged surface: 409.061  Negative charged surface: 8.41817  Volume: 215
  Hydrophobic surface: 296.925  Hydrophilic surface: 120.554
 
 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:


MMs00054754
APOLLO-ZINC02572557