MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02224594

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NOCc1ccc(cc1)C(=O)NC(C)C

InChI:

InChI=1/C19H22N2O4/c1-14(2)20-18(22)17-10-8-16(9-11-17)13-25-21-19(23)24-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3567 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -4.43084	SlogP: 3.7156	Reactive groups: 0

Topological Properties
Globularity: 0.0233349	Sterimol/B1: 3.17582	Sterimol/B2: 3.92148	Sterimol/B3: 4.07618
Sterimol/B4: 4.14143	Sterimol/L: 22.9001

Surface and Volume Properties
Accessible surface: 677.538	Positive charged surface: 411.457	Negative charged surface: 266.08	Volume: 337
Hydrophobic surface: 502.196	Hydrophilic surface: 175.342

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.