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MMsINC code: MMs02142179

Type: Ionized
Formula: C₁₉H₂₁N₂O₃-

SMILES:

O=C(Nc1ccc(N(C)C)cc1)CC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C19H22N2O3/c1-21(2)17-10-8-16(9-11-17)20-18(22)12-15(13-19(23)24)14-6-4-3-5-7-14/h3-11,15H,12-13H2,1-2H3,(H,20,22)(H,23,24)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1186 kcal/mol

Physical Properties
Molecular Weight: 325.388 g/mol	logS: -3.23844	SlogP: 2.005	Reactive groups: 0

Topological Properties
Globularity: 0.0450434	Sterimol/B1: 3.33736	Sterimol/B2: 3.75984	Sterimol/B3: 5.04467
Sterimol/B4: 5.41557	Sterimol/L: 18.776

Surface and Volume Properties
Accessible surface: 602.394	Positive charged surface: 384.771	Negative charged surface: 217.624	Volume: 328.125
Hydrophobic surface: 481.155	Hydrophilic surface: 121.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02142178
MAYBRIDGE-ZINC00152776