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PUBCHEM-ZINC05753447

 MMsINC code: MMs03371878
Type: Ionized
Formula: C12H19N4O4+
SMILES:   O1CC[NH+](CC1)CC(=O)NC=1N(C)C(=O)N(C)C(=O)C=1
InChI:   InChI=1/C12H18N4O4/c1-14-9(7-11(18)15(2)12(14)19)13-10(17)8-16-3-5-20-6-4-16/h7H,3-6,8H2,1-2H3,(H,13,17)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.308 g/mol  logS: -0.89338  SlogP: -2.6171  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376443  Sterimol/B1: 2.37308  Sterimol/B2: 3.14427  Sterimol/B3: 3.21656
  Sterimol/B4: 5.88419  Sterimol/L: 15.9977 
 
 Surface and Volume Properties
  Accessible surface: 499.82  Positive charged surface: 399.457  Negative charged surface: 100.363  Volume: 262
  Hydrophobic surface: 340.968  Hydrophilic surface: 158.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs03371877
PUBCHEM-ZINC05753447