MMsINC Database Search


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MMsINC code: MMs00173773

Type: Tautomer
Formula: C₁₈H₁₆N₂O₃

SMILES:

O=C1C(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/h3-10,15-16H,1-2H3/t15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8423 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.19296	SlogP: 2.34772	Reactive groups: 0

Topological Properties
Globularity: 0.150948	Sterimol/B1: 3.29483	Sterimol/B2: 4.16697	Sterimol/B3: 4.87046
Sterimol/B4: 6.69862	Sterimol/L: 14.2769

Surface and Volume Properties
Accessible surface: 534.434	Positive charged surface: 299.794	Negative charged surface: 234.64	Volume: 291.375
Hydrophobic surface: 425.724	Hydrophilic surface: 108.71

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00173772
ASINEX-ZINC00808049