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PUBCHEM-ZINC03783053

 MMsINC code: MMs03075986
Type: Neutral
Formula: C19H28N4O6
SMILES:   OC(=O)CN1CCCN(Cc2nc(CN(CCC1)CC(O)=O)ccc2)CC(O)=O
InChI:   InChI=1/C19H28N4O6/c24-17(25)12-21-6-2-8-22(13-18(26)27)10-15-4-1-5-16(20-15)11-23(9-3-7-21)14-19(28)29/h1,4-5H,2-3,6-14H2,(H,24,25)(H,26,27)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=299.58 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.455 g/mol  logS: -0.61327  SlogP: 0.568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134494  Sterimol/B1: 3.07299  Sterimol/B2: 4.2689  Sterimol/B3: 4.27484
  Sterimol/B4: 8.64781  Sterimol/L: 15.5418 
 
 Surface and Volume Properties
  Accessible surface: 570.866  Positive charged surface: 416.946  Negative charged surface: 153.92  Volume: 366.5
  Hydrophobic surface: 347.646  Hydrophilic surface: 223.22
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03075987
PUBCHEM-ZINC03783053