MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01873905

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

O1c2c(ccc(O)c2C)C(C)=C(CC(=O)NCc2ccncc2)C1=O

InChI:

InChI=1/C19H18N2O4/c1-11-14-3-4-16(22)12(2)18(14)25-19(24)15(11)9-17(23)21-10-13-5-7-20-8-6-13/h3-8,22H,9-10H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1685 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.47376	SlogP: 2.76102	Reactive groups: 0

Topological Properties
Globularity: 0.0322651	Sterimol/B1: 2.21226	Sterimol/B2: 2.87085	Sterimol/B3: 3.84771
Sterimol/B4: 6.62835	Sterimol/L: 18.4537

Surface and Volume Properties
Accessible surface: 589.528	Positive charged surface: 397.031	Negative charged surface: 192.498	Volume: 316.125
Hydrophobic surface: 440.718	Hydrophilic surface: 148.81

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.