MMsINC Database Search


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MMsINC code: MMs01397408

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(C)c1ccccc1C(=O)N(CC(=O)Nc1ccc(OC)cc1)C

InChI:

InChI=1/C18H20N2O4/c1-20(18(22)15-6-4-5-7-16(15)24-3)12-17(21)19-13-8-10-14(23-2)11-9-13/h4-11H,12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.383 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -3.52221	SlogP: 2.4145	Reactive groups: 0

Topological Properties
Globularity: 0.0356128	Sterimol/B1: 2.10243	Sterimol/B2: 2.50531	Sterimol/B3: 4.70583
Sterimol/B4: 7.67586	Sterimol/L: 18.235

Surface and Volume Properties
Accessible surface: 596.307	Positive charged surface: 432.789	Negative charged surface: 163.518	Volume: 319
Hydrophobic surface: 516.554	Hydrophilic surface: 79.753

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.