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APOLLO-ZINC02572553

 MMsINC code: MMs00054746
Type: Tautomer
Formula: C11H28N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CCC[NH+](CC)CC
InChI:   InChI=1/C11H25N3/c1-3-13(4-2)8-5-9-14-10-6-12-7-11-14/h12H,3-11H2,1-2H3/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.366 g/mol  logS: -0.08512  SlogP: -3.2369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691307  Sterimol/B1: 2.49019  Sterimol/B2: 2.96186  Sterimol/B3: 3.71548
  Sterimol/B4: 6.333  Sterimol/L: 13.557 
 
 Surface and Volume Properties
  Accessible surface: 483.048  Positive charged surface: 438.03  Negative charged surface: 45.0175  Volume: 244.875
  Hydrophobic surface: 344.594  Hydrophilic surface: 138.454
 
 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:


MMs00054745
APOLLO-ZINC02572553