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PUBCHEM-ZINC04824519

MMsINC code: MMs03175786

Type: Neutral
Formula: C21H25N7O6
SMILES:   O1C(CO)C(NC(=O)C(NC(OCc2ccccc2)=O)C)C(O)C1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C21H25N7O6/c1-11(26-21(32)33-8-12-5-3-2-4-6-12)19(31)27-14-13(7-29)34-20(16(14)30)28-10-25-15-17(22)23-9-24-18(15)28/h2-6,9-11,13-14,16,20,29-30H,7-8H2,1H3,(H,26,32)(H,27,31)(H2,22,23,24)/t11-,13-,14-,16+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=96.5922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.474 g/mol  logS: -3.68229  SlogP: -0.1793  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261878  Sterimol/B1: 2.15321  Sterimol/B2: 3.27124  Sterimol/B3: 3.63061
  Sterimol/B4: 8.51432  Sterimol/L: 24.2929 
 
 Surface and Volume Properties
  Accessible surface: 771.159  Positive charged surface: 532.555  Negative charged surface: 238.604  Volume: 418.125
  Hydrophobic surface: 414.389  Hydrophilic surface: 356.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03175787
PUBCHEM-ZINC04824519