MMsINC Database Search


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MMsINC code: MMs01990297

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1)C(=O)[O-])c1ccccc1C

InChI:

InChI=1/C19H20N2O3/c1-14-5-2-3-8-17(14)18(22)21-11-9-20(10-12-21)16-7-4-6-15(13-16)19(23)24/h2-8,13H,9-12H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4349 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -3.99938	SlogP: 1.32092	Reactive groups: 0

Topological Properties
Globularity: 0.0998096	Sterimol/B1: 2.49407	Sterimol/B2: 2.66656	Sterimol/B3: 5.76165
Sterimol/B4: 6.69344	Sterimol/L: 16.1223

Surface and Volume Properties
Accessible surface: 560.945	Positive charged surface: 321.017	Negative charged surface: 239.928	Volume: 318.375
Hydrophobic surface: 433.466	Hydrophilic surface: 127.479

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

search links for this molecule:

Parent related molecule:

MMs01990296
IFLAB-ZINC02457189