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APOLLO-ZINC02379469

 MMsINC code: MMs00051510
Type: Tautomer
Formula: C12H28N3+3
SMILES:   [NH2+]1CCC[NH+](CC1)CCC[NH+]1CCCC1
InChI:   InChI=1/C12H25N3/c1-2-8-14(7-1)10-4-11-15-9-3-5-13-6-12-15/h13H,1-12H2/p+3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.377 g/mol  logS: -0.18485  SlogP: -3.0928  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753881  Sterimol/B1: 2.43567  Sterimol/B2: 3.59935  Sterimol/B3: 4.34938
  Sterimol/B4: 4.48463  Sterimol/L: 15.2656 
 
 Surface and Volume Properties
  Accessible surface: 480.933  Positive charged surface: 453.514  Negative charged surface: 27.4192  Volume: 251.375
  Hydrophobic surface: 382.772  Hydrophilic surface: 98.161
 
 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:


MMs00051509
APOLLO-ZINC02379469