MMsINC Database Search


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MMsINC code: MMs01544164

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)Nc1cc(ccc1)C)C

InChI:

InChI=1/C19H22N2O3/c1-13-6-5-7-16(12-13)20-18(22)14(2)24-19(23)15-8-10-17(11-9-15)21(3)4/h5-12,14H,1-4H3,(H,20,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6909 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -4.49158	SlogP: 3.24502	Reactive groups: 0

Topological Properties
Globularity: 0.0276184	Sterimol/B1: 3.09452	Sterimol/B2: 3.52753	Sterimol/B3: 4.32933
Sterimol/B4: 5.2144	Sterimol/L: 20.1008

Surface and Volume Properties
Accessible surface: 616.394	Positive charged surface: 413.627	Negative charged surface: 202.766	Volume: 327
Hydrophobic surface: 529.055	Hydrophilic surface: 87.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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.