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CHEMDIV-ZINC02327093

 MMsINC code: MMs00873878
Type: Neutral
Formula: C25H20N2O4
SMILES:   O1c2cc(ccc2OC1)CN1c2c(cccc2)C(O)(c2c3c([nH]c2C)cccc3)C1=O
InChI:   InChI=1/C25H20N2O4/c1-15-23(17-6-2-4-8-19(17)26-15)25(29)18-7-3-5-9-20(18)27(24(25)28)13-16-10-11-21-22(12-16)31-14-30-21/h2-12,26,29H,13-14H2,1H3/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -5.49503  SlogP: 4.56562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215529  Sterimol/B1: 2.2137  Sterimol/B2: 5.50274  Sterimol/B3: 5.89705
  Sterimol/B4: 6.58647  Sterimol/L: 15.9937 
 
 Surface and Volume Properties
  Accessible surface: 621.058  Positive charged surface: 380.66  Negative charged surface: 236.245  Volume: 382.75
  Hydrophobic surface: 477.116  Hydrophilic surface: 143.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: no related molecules available.