MMsINC Database Search


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

MMsINC code: MMs00186779

Type: Tautomer
Formula: C₂₃H₁₈N₂O₄

SMILES:

O(C)c1ccc(cc1)C1N(C(=O)C(O)=C1C(=O)c1ccccc1)c1ncccc1

InChI:

InChI=1/C23H18N2O4/c1-29-17-12-10-15(11-13-17)20-19(21(26)16-7-3-2-4-8-16)22(27)23(28)25(20)18-9-5-6-14-24-18/h2-14,20,27H,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.752 kcal/mol

Physical Properties
Molecular Weight: 386.407 g/mol	logS: -4.78996	SlogP: 3.9686	Reactive groups: 1

Topological Properties
Globularity: 0.23467	Sterimol/B1: 2.42782	Sterimol/B2: 4.68961	Sterimol/B3: 5.02736
Sterimol/B4: 10.5408	Sterimol/L: 14.13

Surface and Volume Properties
Accessible surface: 629.215	Positive charged surface: 387.111	Negative charged surface: 242.103	Volume: 362.375
Hydrophobic surface: 502.81	Hydrophilic surface: 126.405

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: 1

search links for this molecule:

Parent related molecule:

MMs00186778
ASINEX-ZINC00836299