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CHEMBRIDGE-ZINC04843003

MMsINC code: MMs00800420

Type: Neutral
Formula: C24H20N2O3
SMILES:   O(CCN1c2c(cccc2)C(O)(c2c3c([nH]c2)cccc3)C1=O)c1ccccc1
InChI:   InChI=1/C24H20N2O3/c27-23-24(28,20-16-25-21-12-6-4-10-18(20)21)19-11-5-7-13-22(19)26(23)14-15-29-17-8-2-1-3-9-17/h1-13,16,25,28H,14-15H2/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.435 g/mol  logS: -5.30336  SlogP: 4.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249348  Sterimol/B1: 3.90218  Sterimol/B2: 4.9255  Sterimol/B3: 5.06676
  Sterimol/B4: 6.36291  Sterimol/L: 13.8988 
 
 Surface and Volume Properties
  Accessible surface: 582.235  Positive charged surface: 347.931  Negative charged surface: 233.485  Volume: 370.625
  Hydrophobic surface: 477.944  Hydrophilic surface: 104.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1

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Ions/Tautomers related molecules: no related molecules available.