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PUBCHEM-ZINC00302686

 MMsINC code: MMs02651977
Type: Tautomer
Formula: C21H18N2O3
SMILES:   O=C1N(CC)C(=O)C2C1C1(N(C)C2=O)c2c(-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/h4-11,16-17H,3H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.3604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -4.56554  SlogP: 2.3152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.293553  Sterimol/B1: 3.09243  Sterimol/B2: 5.04857  Sterimol/B3: 5.60929
  Sterimol/B4: 5.69983  Sterimol/L: 13.7612 
 
 Surface and Volume Properties
  Accessible surface: 542.829  Positive charged surface: 325.136  Negative charged surface: 214.258  Volume: 323
  Hydrophobic surface: 419.111  Hydrophilic surface: 123.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02651975
PUBCHEM-ZINC00302686