MMsINC Database Search


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MMsINC code: MMs00724533

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(=O)N(CC)CC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.905 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.12625	SlogP: 3.3389	Reactive groups: 0

Topological Properties
Globularity: 0.0415004	Sterimol/B1: 2.18719	Sterimol/B2: 4.04169	Sterimol/B3: 4.72663
Sterimol/B4: 5.16912	Sterimol/L: 20.3888

Surface and Volume Properties
Accessible surface: 616.175	Positive charged surface: 387.806	Negative charged surface: 228.369	Volume: 326.875
Hydrophobic surface: 505.208	Hydrophilic surface: 110.967

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.