MMsINC Database Search


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MMsINC code: MMs01612710

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(=O)N(CC)CC)c1ccccc1C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8877 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.12625	SlogP: 3.1861	Reactive groups: 0

Topological Properties
Globularity: 0.042215	Sterimol/B1: 2.08341	Sterimol/B2: 4.62709	Sterimol/B3: 5.99679
Sterimol/B4: 6.11556	Sterimol/L: 15.9761

Surface and Volume Properties
Accessible surface: 610.708	Positive charged surface: 385.664	Negative charged surface: 225.043	Volume: 327.75
Hydrophobic surface: 509.337	Hydrophilic surface: 101.371

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.