MMsINC Database Search


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MMsINC code: MMs01226445

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.193 kcal/mol

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

Topological Properties
Globularity: 0.204876	Sterimol/B1: 2.39913	Sterimol/B2: 4.203	Sterimol/B3: 5.56073
Sterimol/B4: 8.21725	Sterimol/L: 12.5952

Surface and Volume Properties
Accessible surface: 554.703	Positive charged surface: 340.815	Negative charged surface: 213.888	Volume: 308.5
Hydrophobic surface: 432.234	Hydrophilic surface: 122.469

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.