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CHEMDIV-ZINC04928659

 MMsINC code: MMs00969055
Type: Neutral
Formula: C24H17N3O3
SMILES:   O=C1N(C(c2c1[nH]nc2-c1ccccc1)c1ccccc1)c1ccc(cc1)C(O)=O
InChI:   InChI=1/C24H17N3O3/c28-23-21-19(20(25-26-21)15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)27(23)18-13-11-17(12-14-18)24(29)30/h1-14,22H,(H,25,26)(H,29,30)/t22-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.418 g/mol  logS: -6.09272  SlogP: 4.6202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0988662  Sterimol/B1: 2.26158  Sterimol/B2: 4.28317  Sterimol/B3: 6.00839
  Sterimol/B4: 6.7975  Sterimol/L: 17.3292 
 
 Surface and Volume Properties
  Accessible surface: 613.138  Positive charged surface: 329.49  Negative charged surface: 283.648  Volume: 364
  Hydrophobic surface: 412.864  Hydrophilic surface: 200.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00969056
CHEMDIV-ZINC04928659