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NCID-ZINC01691826

 MMsINC code: MMs02323768
Type: Neutral
Formula: C21H20N4O6
SMILES:   OC(=O)c1ccc(cc1)\C=N/NC(=O)CCCC(=O)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C21H20N4O6/c26-18(24-22-12-14-4-8-16(9-5-14)20(28)29)2-1-3-19(27)25-23-13-15-6-10-17(11-7-15)21(30)31/h4-13H,1-3H2,(H,24,26)(H,25,27)(H,28,29)(H,30,31)/b22-12-,23-13+

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Potential Energy
Epot(MMFF94)=148.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.413 g/mol  logS: -3.85437  SlogP: 1.8537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0076576  Sterimol/B1: 2.63218  Sterimol/B2: 3.20007  Sterimol/B3: 3.47173
  Sterimol/B4: 6.73132  Sterimol/L: 24.8881 
 
 Surface and Volume Properties
  Accessible surface: 739.074  Positive charged surface: 444.175  Negative charged surface: 294.899  Volume: 384.875
  Hydrophobic surface: 383.322  Hydrophilic surface: 355.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02323769
NCID-ZINC01691826