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IBS-ZINC04731428

 MMsINC code: MMs01890639
Type: Neutral
Formula: C24H21N3O2
SMILES:   O=C/1N(N=C(C)\C\1=C\1/c2c3N(C/1=O)C(C=C(c3ccc2)C)(C)C)c1cccc
c1
InChI:   InChI=1/C24H21N3O2/c1-14-13-24(3,4)26-21-17(14)11-8-12-18(21)20(22(26)28)19-15(2)25-27(23(19)29)16-9-6-5-7-10-16/h5-13H,1-4H3/b20-19+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.61 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -6.3261  SlogP: 4.405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.024419  Sterimol/B1: 3.40043  Sterimol/B2: 3.45576  Sterimol/B3: 3.77304
  Sterimol/B4: 7.975  Sterimol/L: 17.8942 
 
 Surface and Volume Properties
  Accessible surface: 618.731  Positive charged surface: 375.1  Negative charged surface: 243.631  Volume: 370.5
  Hydrophobic surface: 531.244  Hydrophilic surface: 87.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.