MMsINC Database Search


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MMsINC code: MMs00747936

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC)c1ccc(NC(=O)C(=O)NCc2ccc(cc2)CC)cc1

InChI:

InChI=1/C19H22N2O3/c1-3-14-5-7-15(8-6-14)13-20-18(22)19(23)21-16-9-11-17(12-10-16)24-4-2/h5-12H,3-4,13H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.096 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.89417	SlogP: 3.16897	Reactive groups: 0

Topological Properties
Globularity: 0.0264509	Sterimol/B1: 3.02774	Sterimol/B2: 3.4637	Sterimol/B3: 3.85697
Sterimol/B4: 5.69948	Sterimol/L: 22.3666

Surface and Volume Properties
Accessible surface: 644.095	Positive charged surface: 413.847	Negative charged surface: 230.249	Volume: 328.5
Hydrophobic surface: 485.295	Hydrophilic surface: 158.8

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

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Ions/Tautomers related molecules: no related molecules available.