MMsINC Database Search


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MMsINC code: MMs03108335

Type: Neutral
Formula: C₂₅H₁₈N₂O₄

SMILES:

O(C(=O)c1ccccc1)c1ccc2c(cccc2)c1\C=N\NC(=O)c1ccc(O)cc1

InChI:

InChI=1/C25H18N2O4/c28-20-13-10-18(11-14-20)24(29)27-26-16-22-21-9-5-4-6-17(21)12-15-23(22)31-25(30)19-7-2-1-3-8-19/h1-16,28H,(H,27,29)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.294 kcal/mol

Physical Properties
Molecular Weight: 410.429 g/mol	logS: -7.16814	SlogP: 4.5285	Reactive groups: 0

Topological Properties
Globularity: 0.0405539	Sterimol/B1: 2.097	Sterimol/B2: 3.58828	Sterimol/B3: 3.80037
Sterimol/B4: 10.2366	Sterimol/L: 17.5344

Surface and Volume Properties
Accessible surface: 661.344	Positive charged surface: 369.208	Negative charged surface: 282.692	Volume: 385
Hydrophobic surface: 544.462	Hydrophilic surface: 116.882

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.