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IBS-ZINC02405294

 MMsINC code: MMs01853304
Type: Neutral
Formula: C24H16ClN3O2
SMILES:   Clc1ccc(cc1)-c1nc(Nc2ccc(cc2)C(=O)C)c2oc3c(c2n1)cccc3
InChI:   InChI=1/C24H16ClN3O2/c1-14(29)15-8-12-18(13-9-15)26-24-22-21(19-4-2-3-5-20(19)30-22)27-23(28-24)16-6-10-17(25)11-7-16/h2-13H,1H3,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.8389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.864 g/mol  logS: -9.21235  SlogP: 6.6426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228922  Sterimol/B1: 2.52807  Sterimol/B2: 3.81152  Sterimol/B3: 4.51873
  Sterimol/B4: 9.29808  Sterimol/L: 17.9813 
 
 Surface and Volume Properties
  Accessible surface: 661.984  Positive charged surface: 329.497  Negative charged surface: 322.628  Volume: 377.375
  Hydrophobic surface: 561.846  Hydrophilic surface: 100.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.