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IBS-ZINC01794494

 MMsINC code: MMs01775250
Type: Ionized
Formula: C8H20N4O+2
SMILES:   O1CC[NH+](CC1)CCCNC(=[NH2+])N
InChI:   InChI=1/C8H18N4O/c9-8(10)11-2-1-3-12-4-6-13-7-5-12/h1-7H2,(H4,9,10,11)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-21.6541 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.275 g/mol  logS: -0.25344  SlogP: -4.045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501108  Sterimol/B1: 2.23673  Sterimol/B2: 2.85096  Sterimol/B3: 3.46185
  Sterimol/B4: 4.99317  Sterimol/L: 14.1911 
 
 Surface and Volume Properties
  Accessible surface: 426.277  Positive charged surface: 387.619  Negative charged surface: 38.6581  Volume: 199
  Hydrophobic surface: 237.603  Hydrophilic surface: 188.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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:


MMs01775249
IBS-ZINC01794494