MMsINC Database Search


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MMsINC code: MMs00804159

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(C)c(NC(=O)C(=O)c2c3c([nH]c2)cccc3)cc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.892 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.34744	SlogP: 3.61474	Reactive groups: 0

Topological Properties
Globularity: 0.017922	Sterimol/B1: 2.04311	Sterimol/B2: 2.24537	Sterimol/B3: 3.63731
Sterimol/B4: 7.61651	Sterimol/L: 18.933

Surface and Volume Properties
Accessible surface: 584.132	Positive charged surface: 363.395	Negative charged surface: 215.431	Volume: 312.125
Hydrophobic surface: 473.749	Hydrophilic surface: 110.383

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