MMsINC Database Search


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MMsINC code: MMs01902185

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)N\N=C(\C)/c1ccc2c(cccc2)c1O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.754 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.41062	SlogP: 3.708	Reactive groups: 0

Topological Properties
Globularity: 0.00361683	Sterimol/B1: 2.08865	Sterimol/B2: 2.34686	Sterimol/B3: 2.50761
Sterimol/B4: 7.49404	Sterimol/L: 19.8029

Surface and Volume Properties
Accessible surface: 595.073	Positive charged surface: 352.733	Negative charged surface: 231.719	Volume: 322.375
Hydrophobic surface: 504.349	Hydrophilic surface: 90.724

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.