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PUBCHEM-ZINC05163086

 MMsINC code: MMs03218642
Type: Ionized
Formula: C18H26N5O5-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2nc(OCCC3CCCCC3)nc(N)c2nc1
InChI:   InChI=1/C18H26N5O5/c19-15-12-16(22-18(21-15)27-7-6-10-4-2-1-3-5-10)23(9-20-12)17-14(26)13(25)11(8-24)28-17/h9-11,13-14,17,24-25H,1-8H2,(H2,19,21,22)/q-1/t11-,13-,14-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.436 g/mol  logS: -4.68936  SlogP: 0.9029  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335328  Sterimol/B1: 3.67742  Sterimol/B2: 4.11454  Sterimol/B3: 4.24589
  Sterimol/B4: 6.91814  Sterimol/L: 20.1305 
 
 Surface and Volume Properties
  Accessible surface: 664.278  Positive charged surface: 496.378  Negative charged surface: 167.9  Volume: 359.5
  Hydrophobic surface: 405.385  Hydrophilic surface: 258.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03218641
PUBCHEM-ZINC05163086