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IBS-ZINC02199155

 MMsINC code: MMs01799887
Type: Ionized
Formula: C18H25N4O2+
SMILES:   o1nc(nc1CCCC(=O)N1CC[NH+](CC1)C)-c1ccc(cc1)C
InChI:   InChI=1/C18H24N4O2/c1-14-6-8-15(9-7-14)18-19-16(24-20-18)4-3-5-17(23)22-12-10-21(2)11-13-22/h6-9H,3-5,10-13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -3.86529  SlogP: 0.72459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293161  Sterimol/B1: 2.68052  Sterimol/B2: 3.33838  Sterimol/B3: 3.56194
  Sterimol/B4: 5.43523  Sterimol/L: 21.5281 
 
 Surface and Volume Properties
  Accessible surface: 641.747  Positive charged surface: 474.219  Negative charged surface: 167.528  Volume: 335.25
  Hydrophobic surface: 512.012  Hydrophilic surface: 129.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01799886
IBS-ZINC02199155