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CHEMSTAR-ZINC04554352

 MMsINC code: MMs01117936
Type: Ionized
Formula: C25H21N2O4-
SMILES:   O=C1N(C(=O)C2C1CC(CC2)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)[O
-]
InChI:   InChI=1/C25H22N2O4/c1-14-9-10-18-19(11-14)24(29)27(23(18)28)16-6-4-5-15(12-16)22-13-20(25(30)31)17-7-2-3-8-21(17)26-22/h2-8,12-14,18-19H,9-11H2,1H3,(H,30,31)/p-1/t14-,18+,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.453 g/mol  logS: -6.8417  SlogP: 3.1909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232801  Sterimol/B1: 2.23941  Sterimol/B2: 4.31619  Sterimol/B3: 5.35322
  Sterimol/B4: 6.91686  Sterimol/L: 18.5464 
 
 Surface and Volume Properties
  Accessible surface: 661.702  Positive charged surface: 363.017  Negative charged surface: 288.551  Volume: 386.875
  Hydrophobic surface: 484.654  Hydrophilic surface: 177.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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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Parent related molecule:


MMs01117935
CHEMSTAR-ZINC04554352