MMsINC Database Search


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MMsINC code: MMs00842997

Type: Neutral
Formula: C₁₈H₁₈N₂O₄

SMILES:

O1CC(=O)N(c2c1cccc2)CC(=O)NCc1cc(OC)ccc1

InChI:

InChI=1/C18H18N2O4/c1-23-14-6-4-5-13(9-14)10-19-17(21)11-20-15-7-2-3-8-16(15)24-12-18(20)22/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9146 kcal/mol

Physical Properties
Molecular Weight: 326.352 g/mol	logS: -3.67105	SlogP: 2.0034	Reactive groups: 0

Topological Properties
Globularity: 0.0355104	Sterimol/B1: 2.58005	Sterimol/B2: 3.80298	Sterimol/B3: 3.92225
Sterimol/B4: 5.82808	Sterimol/L: 17.7098

Surface and Volume Properties
Accessible surface: 590.417	Positive charged surface: 391.841	Negative charged surface: 198.576	Volume: 307.375
Hydrophobic surface: 482.209	Hydrophilic surface: 108.208

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.