MMsINC Database Search


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MMsINC code: MMs00334140

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(OC)ccc1C(=O)Nc1c2nc(ccc2ccc1)C

InChI:

InChI=1/C19H18N2O3/c1-12-7-8-13-5-4-6-16(18(13)20-12)21-19(22)15-10-9-14(23-2)11-17(15)24-3/h4-11H,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.359 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.35756	SlogP: 3.81272	Reactive groups: 0

Topological Properties
Globularity: 0.0258405	Sterimol/B1: 2.06278	Sterimol/B2: 2.50795	Sterimol/B3: 3.66371
Sterimol/B4: 8.93136	Sterimol/L: 16.0153

Surface and Volume Properties
Accessible surface: 585.062	Positive charged surface: 404.24	Negative charged surface: 175.43	Volume: 311
Hydrophobic surface: 531.269	Hydrophilic surface: 53.793

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

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Ions/Tautomers related molecules: no related molecules available.