MMsINC Database Search


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MMsINC code: MMs00173775

Type: Tautomer
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1/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/h3-10,16,21H,1-2H3/b15-12-/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.82 kcal/mol

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

Topological Properties
Globularity: 0.128701	Sterimol/B1: 3.20005	Sterimol/B2: 5.07625	Sterimol/B3: 5.18365
Sterimol/B4: 5.64941	Sterimol/L: 14.3968

Surface and Volume Properties
Accessible surface: 520.981	Positive charged surface: 305	Negative charged surface: 215.981	Volume: 289.875
Hydrophobic surface: 398.032	Hydrophilic surface: 122.949

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:

Parent related molecule:

MMs00173772
ASINEX-ZINC00808049