MMsINC Database Search


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MMsINC code: MMs02142160

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

o1nc(-c2ccccc2)c(C(=O)NCC(O)c2ccccc2)c1C

InChI:

InChI=1/C19H18N2O3/c1-13-17(18(21-24-13)15-10-6-3-7-11-15)19(23)20-12-16(22)14-8-4-2-5-9-14/h2-11,16,22H,12H2,1H3,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1881 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.45129	SlogP: 3.20892	Reactive groups: 0

Topological Properties
Globularity: 0.0367289	Sterimol/B1: 2.28075	Sterimol/B2: 3.50752	Sterimol/B3: 3.62252
Sterimol/B4: 10.2206	Sterimol/L: 15.7927

Surface and Volume Properties
Accessible surface: 577.158	Positive charged surface: 295.384	Negative charged surface: 281.773	Volume: 312.875
Hydrophobic surface: 484.552	Hydrophilic surface: 92.606

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.