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ASINEX-ZINC01193988

 MMsINC code: MMs00230654
Type: Ionized
Formula: C12H26N4O4+2
SMILES:   O1CC[NH+](CCOCC[NH+](CC1)CC(=O)N)CC(=O)N
InChI:   InChI=1/C12H24N4O4/c13-11(17)9-15-1-5-19-7-3-16(10-12(14)18)4-8-20-6-2-15/h1-10H2,(H2,13,17)(H2,14,18)/p+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.364 g/mol  logS: -0.32878  SlogP: -5.2264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.228624  Sterimol/B1: 3.26793  Sterimol/B2: 3.40902  Sterimol/B3: 4.69283
  Sterimol/B4: 5.75468  Sterimol/L: 13.9033 
 
 Surface and Volume Properties
  Accessible surface: 508.158  Positive charged surface: 446.046  Negative charged surface: 62.112  Volume: 287.375
  Hydrophobic surface: 280.386  Hydrophilic surface: 227.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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: 0
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Parent related molecule:


MMs00230653
ASINEX-ZINC01193988