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PUBCHEM-ZINC02032148

 MMsINC code: MMs02859184
Type: Neutral
Formula: C21H16N2O3
SMILES:   OC(=O)CNC(=O)Nc1c2c(c3c(c1)cc1c(c3)cccc1)cccc2
InChI:   InChI=1/C21H16N2O3/c24-20(25)12-22-21(26)23-19-11-15-9-13-5-1-2-6-14(13)10-18(15)16-7-3-4-8-17(16)19/h1-11H,12H2,(H,24,25)(H2,22,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.37 g/mol  logS: -7.05767  SlogP: 4.3523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00625496  Sterimol/B1: 2.30899  Sterimol/B2: 2.44986  Sterimol/B3: 2.91697
  Sterimol/B4: 9.76259  Sterimol/L: 18.3058 
 
 Surface and Volume Properties
  Accessible surface: 591.961  Positive charged surface: 305.807  Negative charged surface: 252.941  Volume: 321.5
  Hydrophobic surface: 430.383  Hydrophilic surface: 161.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02859185
PUBCHEM-ZINC02032148