MMsINC Database Search


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MMsINC code: MMs00088029

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O

InChI:

InChI=1/C19H18N2O3/c1-24-12-6-4-5-11(9-12)17-18-14(10-16(21-17)19(22)23)13-7-2-3-8-15(13)20-18/h2-9,16-17,20-21H,10H2,1H3,(H,22,23)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1424 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -3.56619	SlogP: 2.96027	Reactive groups: 0

Topological Properties
Globularity: 0.156856	Sterimol/B1: 2.40382	Sterimol/B2: 2.49232	Sterimol/B3: 5.3969
Sterimol/B4: 9.84238	Sterimol/L: 13.3274

Surface and Volume Properties
Accessible surface: 547.584	Positive charged surface: 344.326	Negative charged surface: 198.366	Volume: 305.25
Hydrophobic surface: 411.523	Hydrophilic surface: 136.061

Pharmacophoric Properties
Hydrogen bond donors: 4	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.