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MDPI-ZINC04701090

 MMsINC code: MMs02187550
Type: Neutral
Formula: C25H18N4O3
SMILES:   OC=1c2c(N(C(=O)C=1/C(=N\N=C/1\c3c(NC\1=O)cccc3)/C)c1ccccc1)c
ccc2
InChI:   InChI=1/C25H18N4O3/c1-15(27-28-22-17-11-5-7-13-19(17)26-24(22)31)21-23(30)18-12-6-8-14-20(18)29(25(21)32)16-9-3-2-4-10-16/h2-14,30H,1H3,(H,26,28,31)/b27-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.444 g/mol  logS: -6.70708  SlogP: 4.4513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100457  Sterimol/B1: 2.07215  Sterimol/B2: 4.71826  Sterimol/B3: 6.86796
  Sterimol/B4: 7.06496  Sterimol/L: 18.2233 
 
 Surface and Volume Properties
  Accessible surface: 699.205  Positive charged surface: 400.591  Negative charged surface: 298.614  Volume: 390.875
  Hydrophobic surface: 551.767  Hydrophilic surface: 147.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.