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NCID-ZINC01602923

 MMsINC code: MMs02255675
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.335 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: 0.034019  Sterimol/B1: 3.02183  Sterimol/B2: 4.21299  Sterimol/B3: 4.84012
  Sterimol/B4: 5.7792  Sterimol/L: 20.9118 
 
 Surface and Volume Properties
  Accessible surface: 700.693  Positive charged surface: 416.198  Negative charged surface: 284.495  Volume: 371.5
  Hydrophobic surface: 425.816  Hydrophilic surface: 274.877
 
 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


MMs02255676
NCID-ZINC01602923