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IBS-ZINC06665129

 MMsINC code: MMs01964174
Type: Tautomer
Formula: C25H20N2O4
SMILES:   o1cccc1C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)C1C(=O)c1ccccc1
InChI:   InChI=1/C25H20N2O4/c28-23(16-7-2-1-3-8-16)21-22(20-11-6-14-31-20)27(25(30)24(21)29)13-12-17-15-26-19-10-5-4-9-18(17)19/h1-11,14-15,21-22,26H,12-13H2/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.6238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -5.63178  SlogP: 4.05057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641309  Sterimol/B1: 3.52933  Sterimol/B2: 4.18273  Sterimol/B3: 4.26704
  Sterimol/B4: 6.61521  Sterimol/L: 18.7904 
 
 Surface and Volume Properties
  Accessible surface: 634.679  Positive charged surface: 349.256  Negative charged surface: 281.277  Volume: 387.5
  Hydrophobic surface: 486.885  Hydrophilic surface: 147.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs01964172
IBS-ZINC06665129