MMsINC Database Search


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MMsINC code: MMs03279921

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(CC)c1ccc(cc1)C(=O)N\N=C\c1ccc2c(cccc2)c1O

InChI:

InChI=1/C20H18N2O3/c1-2-25-17-11-9-15(10-12-17)20(24)22-21-13-16-8-7-14-5-3-4-6-18(14)19(16)23/h3-13,23H,2H2,1H3,(H,22,24)/b21-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.434 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.43167	SlogP: 3.708	Reactive groups: 0

Topological Properties
Globularity: 0.00289522	Sterimol/B1: 2.38111	Sterimol/B2: 2.38219	Sterimol/B3: 4.00791
Sterimol/B4: 5.11999	Sterimol/L: 21.3365

Surface and Volume Properties
Accessible surface: 617.518	Positive charged surface: 368.8	Negative charged surface: 237.646	Volume: 326.25
Hydrophobic surface: 489.063	Hydrophilic surface: 128.455

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.