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PUBCHEM-ZINC00302687

 MMsINC code: MMs02651980
Type: Tautomer
Formula: C21H18N2O3
SMILES:   OC=1N(CC)C(=O)C2C=1C(=O)N(C)C12c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C21H18N2O3/c1-3-23-19(25)16-17(20(23)26)21(22(2)18(16)24)14-10-6-4-8-12(14)13-9-5-7-11-15(13)21/h4-11,17,25H,3H2,1-2H3/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -4.6672  SlogP: 2.942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.282659  Sterimol/B1: 3.15981  Sterimol/B2: 5.2289  Sterimol/B3: 5.72607
  Sterimol/B4: 5.82384  Sterimol/L: 13.5652 
 
 Surface and Volume Properties
  Accessible surface: 536.856  Positive charged surface: 326.771  Negative charged surface: 207.847  Volume: 326.125
  Hydrophobic surface: 417.733  Hydrophilic surface: 119.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs02651978
PUBCHEM-ZINC00302687