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IBS-ZINC05245015

 MMsINC code: MMs01933685
Type: Neutral
Formula: C23H20N2O4
SMILES:   O1c2c(-c3c(cccc3)C1=O)ccc(OC(C(=O)NCc1cccnc1)C)c2C
InChI:   InChI=1/C23H20N2O4/c1-14-20(28-15(2)22(26)25-13-16-6-5-11-24-12-16)10-9-18-17-7-3-4-8-19(17)23(27)29-21(14)18/h3-12,15H,13H2,1-2H3,(H,25,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.91195  SlogP: 3.93972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436778  Sterimol/B1: 2.00672  Sterimol/B2: 3.86691  Sterimol/B3: 4.17655
  Sterimol/B4: 8.23788  Sterimol/L: 20.415 
 
 Surface and Volume Properties
  Accessible surface: 662.374  Positive charged surface: 405.395  Negative charged surface: 247.481  Volume: 366.625
  Hydrophobic surface: 525.424  Hydrophilic surface: 136.95
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.