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PUBCHEM-ZINC03039264

 MMsINC code: MMs02984354
Type: Neutral
Formula: C19H20N4O4
SMILES:   O=C(Nc1cc(NC(=O)\C=C(/O)\Nc2cc(NC(=O)C)ccc2)ccc1)C
InChI:   InChI=1/C19H20N4O4/c1-12(24)20-14-5-3-7-16(9-14)22-18(26)11-19(27)23-17-8-4-6-15(10-17)21-13(2)25/h3-11,22,26H,1-2H3,(H,20,24)(H,21,25)(H,23,27)/b18-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.6724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.393 g/mol  logS: -3.83253  SlogP: 3.0534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356331  Sterimol/B1: 2.57426  Sterimol/B2: 4.80394  Sterimol/B3: 5.33034
  Sterimol/B4: 5.51709  Sterimol/L: 20.3728 
 
 Surface and Volume Properties
  Accessible surface: 655.288  Positive charged surface: 402.342  Negative charged surface: 252.947  Volume: 342.875
  Hydrophobic surface: 474.706  Hydrophilic surface: 180.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  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


MMs02984355
PUBCHEM-ZINC03039264


MMs02984356
PUBCHEM-ZINC03039264