MMsINC Database Search


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

MMsINC code: MMs00125517

Type: Tautomer
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)\C=C/Nc1ncccc1C

InChI:

InChI=1/C17H18N2O3/c1-12-5-4-9-18-17(12)19-10-8-14(20)13-6-7-15(21-2)16(11-13)22-3/h4-11H,1-3H3,(H,18,19)/b10-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.173 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -2.86751	SlogP: 3.21572	Reactive groups: 1

Topological Properties
Globularity: 0.00967823	Sterimol/B1: 2.55986	Sterimol/B2: 3.14553	Sterimol/B3: 3.70425
Sterimol/B4: 6.11646	Sterimol/L: 18.2386

Surface and Volume Properties
Accessible surface: 563.639	Positive charged surface: 395.48	Negative charged surface: 168.159	Volume: 291.625
Hydrophobic surface: 506.191	Hydrophilic surface: 57.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

Parent related molecule:

MMs00125516
ASINEX-ZINC00370930