MMsINC Database Search


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MMsINC code: MMs03324469

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O=C1N(CCCOC)C(=O)c2c3c1cc(NC(=O)C)cc3ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1324 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -4.36647	SlogP: 2.4307	Reactive groups: 0

Topological Properties
Globularity: 0.0332455	Sterimol/B1: 2.45016	Sterimol/B2: 3.10294	Sterimol/B3: 3.44913
Sterimol/B4: 10.1977	Sterimol/L: 16.5852

Surface and Volume Properties
Accessible surface: 572.484	Positive charged surface: 380.687	Negative charged surface: 180.978	Volume: 301.625
Hydrophobic surface: 448.606	Hydrophilic surface: 123.878

Pharmacophoric Properties
Hydrogen bond donors: 1	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.