MMsINC Database Search


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MMsINC code: MMs01563276

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O1CCN(CC1)c1ccc(NC(=O)Cc2ccccc2OC)cc1

InChI:

InChI=1/C19H22N2O3/c1-23-18-5-3-2-4-15(18)14-19(22)20-16-6-8-17(9-7-16)21-10-12-24-13-11-21/h2-9H,10-14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.997 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.68561	SlogP: 2.71297	Reactive groups: 0

Topological Properties
Globularity: 0.0764578	Sterimol/B1: 2.46505	Sterimol/B2: 2.47989	Sterimol/B3: 5.30509
Sterimol/B4: 7.2502	Sterimol/L: 17.2572

Surface and Volume Properties
Accessible surface: 603.24	Positive charged surface: 451.922	Negative charged surface: 151.318	Volume: 321
Hydrophobic surface: 541.615	Hydrophilic surface: 61.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules: no related molecules available.