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PUBCHEM-ZINC04132789

 MMsINC code: MMs03093507
Type: Neutral
Formula: C19H18N2O3
SMILES:   O1c2cc(ccc2OC1)CNCC1=Cc2c(NC1=O)c(ccc2)C
InChI:   InChI=1/C19H18N2O3/c1-12-3-2-4-14-8-15(19(22)21-18(12)14)10-20-9-13-5-6-16-17(7-13)24-11-23-16/h2-8,20H,9-11H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.7471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -3.87519  SlogP: 3.11542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927825  Sterimol/B1: 2.31566  Sterimol/B2: 3.32476  Sterimol/B3: 5.8113
  Sterimol/B4: 5.87827  Sterimol/L: 17.2626 
 
 Surface and Volume Properties
  Accessible surface: 579.106  Positive charged surface: 374.546  Negative charged surface: 204.559  Volume: 309
  Hydrophobic surface: 443.653  Hydrophilic surface: 135.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03093508
PUBCHEM-ZINC04132789