MMsINC Database Search


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

MMsINC code: MMs00173776

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

OC1=C(C(=O)C)C(N(C1=O)c1ccc(cc1)C)c1ncccc1

InChI:

InChI=1/C18H16N2O3/c1-11-6-8-13(9-7-11)20-16(14-5-3-4-10-19-14)15(12(2)21)17(22)18(20)23/h3-10,16,22H,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1846 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.29462	SlogP: 2.97452	Reactive groups: 1

Topological Properties
Globularity: 0.0985904	Sterimol/B1: 2.95435	Sterimol/B2: 4.57693	Sterimol/B3: 4.86989
Sterimol/B4: 6.12695	Sterimol/L: 14.8059

Surface and Volume Properties
Accessible surface: 530.035	Positive charged surface: 330.045	Negative charged surface: 199.99	Volume: 292.375
Hydrophobic surface: 430.579	Hydrophilic surface: 99.456

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

Ions/Tautomers related molecules

MMs00173778
ASINEX-ZINC00808050