MMsINC Database Search


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MMsINC code: MMs00850240

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

O1CC(=O)N(c2cc(ccc12)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-13-8-9-17-16(10-13)21(19(23)12-24-17)11-18(22)20-14(2)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1854 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -4.4218	SlogP: 2.69332	Reactive groups: 0

Topological Properties
Globularity: 0.0896481	Sterimol/B1: 2.06126	Sterimol/B2: 3.40689	Sterimol/B3: 4.18444
Sterimol/B4: 8.81749	Sterimol/L: 15.4232

Surface and Volume Properties
Accessible surface: 584.788	Positive charged surface: 357.93	Negative charged surface: 226.858	Volume: 315.625
Hydrophobic surface: 485.774	Hydrophilic surface: 99.014

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.