MMsINC Database Search


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MMsINC code: MMs02233660

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

Oc1ccc(N\C=C(/NC(=O)c2ccccc2)\C(OCC)=O)cc1

InChI:

InChI=1/C18H18N2O4/c1-2-24-18(23)16(12-19-14-8-10-15(21)11-9-14)20-17(22)13-6-4-3-5-7-13/h3-12,19,21H,2H2,1H3,(H,20,22)/b16-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.349 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.83336	SlogP: 2.6386	Reactive groups: 0

Topological Properties
Globularity: 0.0316214	Sterimol/B1: 2.08791	Sterimol/B2: 2.54194	Sterimol/B3: 4.85234
Sterimol/B4: 9.86852	Sterimol/L: 17.5003

Surface and Volume Properties
Accessible surface: 607.867	Positive charged surface: 348.207	Negative charged surface: 259.66	Volume: 311
Hydrophobic surface: 468.357	Hydrophilic surface: 139.51

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02233661
NCID-ZINC01574548