MMsINC Database Search


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MMsINC code: MMs01226444

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C1NC(=O)NC(C)=C1C(=O)c1ccccc1

InChI:

InChI=1/C19H18N2O3/c1-12-16(18(22)13-7-4-3-5-8-13)17(21-19(23)20-12)14-9-6-10-15(11-14)24-2/h3-11,17H,1-2H3,(H2,20,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5952 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.25902	SlogP: 3.3015	Reactive groups: 1

Topological Properties
Globularity: 0.204883	Sterimol/B1: 2.2899	Sterimol/B2: 4.24749	Sterimol/B3: 5.57813
Sterimol/B4: 8.21371	Sterimol/L: 12.6403

Surface and Volume Properties
Accessible surface: 554.297	Positive charged surface: 335.946	Negative charged surface: 218.351	Volume: 308.375
Hydrophobic surface: 432.542	Hydrophilic surface: 121.755

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.