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IBS-ZINC02230884

 MMsINC code: MMs01810302
Type: Ionized
Formula: C12H26N3O2+
SMILES:   O=C(NCCC[NH+](CCCCCC)C)\C=N\O
InChI:   InChI=1/C12H25N3O2/c1-3-4-5-6-9-15(2)10-7-8-13-12(16)11-14-17/h11,17H,3-10H2,1-2H3,(H,13,16)/p+1/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.359 g/mol  logS: -1.76079  SlogP: 0.0477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455317  Sterimol/B1: 3.0005  Sterimol/B2: 3.08858  Sterimol/B3: 3.85902
  Sterimol/B4: 5.36053  Sterimol/L: 19.9821 
 
 Surface and Volume Properties
  Accessible surface: 565.449  Positive charged surface: 455.337  Negative charged surface: 110.112  Volume: 269.25
  Hydrophobic surface: 354.796  Hydrophilic surface: 210.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs01810301
IBS-ZINC02230884