MMsINC Database Search


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MMsINC code: MMs01948189

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O=C1N=C/2N(CC\C\2=C/c2ccc(cc2)C(OC)=O)c2c1cccc2

InChI:

InChI=1/C20H16N2O3/c1-25-20(24)14-8-6-13(7-9-14)12-15-10-11-22-17-5-3-2-4-16(17)19(23)21-18(15)22/h2-9,12H,10-11H2,1H3/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.368 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -4.78126	SlogP: 3.3192	Reactive groups: 0

Topological Properties
Globularity: 0.0157371	Sterimol/B1: 2.55748	Sterimol/B2: 3.19401	Sterimol/B3: 3.62366
Sterimol/B4: 5.21749	Sterimol/L: 19.8097

Surface and Volume Properties
Accessible surface: 579.745	Positive charged surface: 359.98	Negative charged surface: 219.765	Volume: 313.25
Hydrophobic surface: 463.189	Hydrophilic surface: 116.556

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.