MMsINC Database Search


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MMsINC code: MMs00838099

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccc(-n2nc(cc2-c2ccccc2)C(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.011 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.84621	SlogP: 3.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0358805	Sterimol/B1: 2.92252	Sterimol/B2: 3.19399	Sterimol/B3: 4.63515
Sterimol/B4: 8.80053	Sterimol/L: 15.5076

Surface and Volume Properties
Accessible surface: 594.368	Positive charged surface: 372.345	Negative charged surface: 222.023	Volume: 311.625
Hydrophobic surface: 489.761	Hydrophilic surface: 104.607

Pharmacophoric Properties
Hydrogen bond donors: 0	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.