MMsINC Database Search


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MMsINC code: MMs00626575

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(NC(CC)C)c1ccccc1NC(=O)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-4-14(3)20-19(23)16-7-5-6-8-17(16)21-18(22)15-11-9-13(2)10-12-15/h5-12,14H,4H2,1-3H3,(H,20,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7263 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.83111	SlogP: 3.77562	Reactive groups: 0

Topological Properties
Globularity: 0.0762337	Sterimol/B1: 1.97777	Sterimol/B2: 3.1329	Sterimol/B3: 5.6282
Sterimol/B4: 8.70017	Sterimol/L: 15.3619

Surface and Volume Properties
Accessible surface: 587.558	Positive charged surface: 365.752	Negative charged surface: 221.805	Volume: 318.125
Hydrophobic surface: 497.297	Hydrophilic surface: 90.261

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.