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IBS-ZINC06665128

 MMsINC code: MMs01964171
Type: Tautomer
Formula: C25H20N2O4
SMILES:   o1cccc1C\1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)/C/1=C(\O)/c1cccc
c1
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/h1-11,14-15,22,26,28H,12-13H2/b23-21+/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.8443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.445 g/mol  logS: -5.73344  SlogP: 4.52077  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0733332  Sterimol/B1: 2.9472  Sterimol/B2: 4.01062  Sterimol/B3: 4.6826
  Sterimol/B4: 8.57696  Sterimol/L: 18.8114 
 
 Surface and Volume Properties
  Accessible surface: 675.034  Positive charged surface: 358.72  Negative charged surface: 311.845  Volume: 385.875
  Hydrophobic surface: 535.293  Hydrophilic surface: 139.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Parent related molecule:


MMs01964168
IBS-ZINC06665128