MMsINC Database Search


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MMsINC code: MMs00832443

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

Oc1ccc(cc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O)C

InChI:

InChI=1/C19H18N2O3/c1-10-6-7-16(22)13(8-10)18-17-12(9-15(21-18)19(23)24)11-4-2-3-5-14(11)20-17/h2-8,15,18,20-22H,9H2,1H3,(H,23,24)/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1655 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.62778	SlogP: 2.96569	Reactive groups: 0

Topological Properties
Globularity: 0.259243	Sterimol/B1: 2.36968	Sterimol/B2: 2.4067	Sterimol/B3: 6.7096
Sterimol/B4: 8.73508	Sterimol/L: 13.7023

Surface and Volume Properties
Accessible surface: 550.052	Positive charged surface: 329.997	Negative charged surface: 215.758	Volume: 302.375
Hydrophobic surface: 378.44	Hydrophilic surface: 171.612

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.