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PUBCHEM-ZINC02867578

 MMsINC code: MMs02947114
Type: Neutral
Formula: C24H19N3O3
SMILES:   OC(=O)c1ccc(cc1)CNC(=O)c1cc(nc2c1cc(cc2)C)-c1cccnc1
InChI:   InChI=1/C24H19N3O3/c1-15-4-9-21-19(11-15)20(12-22(27-21)18-3-2-10-25-14-18)23(28)26-13-16-5-7-17(8-6-16)24(29)30/h2-12,14H,13H2,1H3,(H,26,28)(H,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.434 g/mol  logS: -5.46781  SlogP: 4.49982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0381107  Sterimol/B1: 2.09424  Sterimol/B2: 3.48861  Sterimol/B3: 3.84952
  Sterimol/B4: 12.2634  Sterimol/L: 17.9793 
 
 Surface and Volume Properties
  Accessible surface: 689.14  Positive charged surface: 407.344  Negative charged surface: 270.894  Volume: 377.625
  Hydrophobic surface: 521.699  Hydrophilic surface: 167.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02947115
PUBCHEM-ZINC02867578