MMsINC Database Search


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MMsINC code: MMs01976333

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(CC)c1ccccc1Nc1cc(nc2c1cc(cc2)C(O)=O)C

InChI:

InChI=1/C19H18N2O3/c1-3-24-18-7-5-4-6-16(18)21-17-10-12(2)20-15-9-8-13(19(22)23)11-14(15)17/h4-11H,3H2,1-2H3,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.133 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.25412	SlogP: 4.38372	Reactive groups: 0

Topological Properties
Globularity: 0.0871586	Sterimol/B1: 2.50624	Sterimol/B2: 3.90669	Sterimol/B3: 4.94793
Sterimol/B4: 8.73598	Sterimol/L: 13.8338

Surface and Volume Properties
Accessible surface: 590.4	Positive charged surface: 366.797	Negative charged surface: 217.909	Volume: 308.375
Hydrophobic surface: 439.34	Hydrophilic surface: 151.06

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs01976334
IFLAB-ZINC00151221