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BACHEM-ZINC04899798

 MMsINC code: MMs00485347
Type: Neutral
Formula: C18H28N4O6
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(N)CO)C(=O)NC(CCCCN)C(O)=O
InChI:   InChI=1/C18H28N4O6/c19-8-2-1-3-14(18(27)28)21-17(26)15(22-16(25)13(20)10-23)9-11-4-6-12(24)7-5-11/h4-7,13-15,23-24H,1-3,8-10,19-20H2,(H,21,26)(H,22,25)(H,27,28)/t13-,14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.444 g/mol  logS: -1.18443  SlogP: -1.56253  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14258  Sterimol/B1: 4.75062  Sterimol/B2: 4.94164  Sterimol/B3: 5.22177
  Sterimol/B4: 6.97703  Sterimol/L: 16.7971 
 
 Surface and Volume Properties
  Accessible surface: 677.404  Positive charged surface: 479.962  Negative charged surface: 197.442  Volume: 370.875
  Hydrophobic surface: 318.299  Hydrophilic surface: 359.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00485348
BACHEM-ZINC04899798