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APOLLO-ZINC02572552

 MMsINC code: MMs00054743
Type: Tautomer
Formula: C13H28N3+3
SMILES:   [NH2+]1CC[NH+](CC1)CCC[NH+](CC=C)CC=C
InChI:   InChI=1/C13H25N3/c1-3-8-15(9-4-2)10-5-11-16-12-6-14-7-13-16/h3-4,14H,1-2,5-13H2/p+3

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Potential Energy
Epot(MMFF94)=90.494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.388 g/mol  logS: -0.42316  SlogP: -2.9047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0597836  Sterimol/B1: 2.16555  Sterimol/B2: 2.49267  Sterimol/B3: 4.06661
  Sterimol/B4: 6.17482  Sterimol/L: 15.826 
 
 Surface and Volume Properties
  Accessible surface: 515.029  Positive charged surface: 436.849  Negative charged surface: 78.1795  Volume: 271.875
  Hydrophobic surface: 333.188  Hydrophilic surface: 181.841
 
 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:


MMs00054742
APOLLO-ZINC02572552