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IBS-ZINC06665129

 MMsINC code: MMs01964173
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0335 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: 0.0761977  Sterimol/B1: 3.03984  Sterimol/B2: 3.32057  Sterimol/B3: 5.98253
  Sterimol/B4: 7.59969  Sterimol/L: 17.8161 
 
 Surface and Volume Properties
  Accessible surface: 639.23  Positive charged surface: 353.657  Negative charged surface: 281.104  Volume: 388.625
  Hydrophobic surface: 477.761  Hydrophilic surface: 161.469
 
 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:


MMs01964172
IBS-ZINC06665129