MMsINC Database Search


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MMsINC code: MMs00502892

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1C)\C=N\NC(=O)c1cc2c(cc1O)cccc2

InChI:

InChI=1/C20H18N2O3/c1-13-7-8-14(9-19(13)25-2)12-21-22-20(24)17-10-15-5-3-4-6-16(15)11-18(17)23/h3-12,23H,1-2H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.29 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.26493	SlogP: 3.62632	Reactive groups: 0

Topological Properties
Globularity: 0.00337551	Sterimol/B1: 2.46889	Sterimol/B2: 2.51295	Sterimol/B3: 3.87931
Sterimol/B4: 6.1889	Sterimol/L: 19.2369

Surface and Volume Properties
Accessible surface: 616.799	Positive charged surface: 383.955	Negative charged surface: 222.223	Volume: 325.125
Hydrophobic surface: 499.63	Hydrophilic surface: 117.169

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.