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PUBCHEM-ZINC05594435

 MMsINC code: MMs03317729
Type: Neutral
Formula: C21H20N4O5
SMILES:   OC(=O)C(NC(=O)c1ccc(NCc2nc3c(nc2)cccc3)cc1)CCC(O)=O
InChI:   InChI=1/C21H20N4O5/c26-19(27)10-9-18(21(29)30)25-20(28)13-5-7-14(8-6-13)22-11-15-12-23-16-3-1-2-4-17(16)24-15/h1-8,12,18,22H,9-11H2,(H,25,28)(H,26,27)(H,29,30)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -2.62286  SlogP: 2.5561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372219  Sterimol/B1: 3.74895  Sterimol/B2: 3.81274  Sterimol/B3: 5.07238
  Sterimol/B4: 5.59509  Sterimol/L: 20.8094 
 
 Surface and Volume Properties
  Accessible surface: 700.709  Positive charged surface: 415.492  Negative charged surface: 285.216  Volume: 371.125
  Hydrophobic surface: 424.829  Hydrophilic surface: 275.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules


MMs03317730
PUBCHEM-ZINC05594435