MMsINC Database Search


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MMsINC code: MMs01397407

Type: Neutral
Formula: C₁₉H₂₂N₂O₄

SMILES:

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

InChI:

InChI=1/C19H22N2O4/c1-4-25-17-8-6-5-7-16(17)19(23)21(2)13-18(22)20-14-9-11-15(24-3)12-10-14/h5-12H,4,13H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.843 kcal/mol

Physical Properties
Molecular Weight: 342.395 g/mol	logS: -3.84942	SlogP: 2.8046	Reactive groups: 0

Topological Properties
Globularity: 0.0657926	Sterimol/B1: 2.53893	Sterimol/B2: 3.00234	Sterimol/B3: 4.87527
Sterimol/B4: 9.02207	Sterimol/L: 17.7501

Surface and Volume Properties
Accessible surface: 629.628	Positive charged surface: 447.602	Negative charged surface: 182.027	Volume: 332.375
Hydrophobic surface: 529.961	Hydrophilic surface: 99.667

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.