MMsINC Database Search


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MMsINC code: MMs01978397

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5392 kcal/mol

Physical Properties
Molecular Weight: 323.372 g/mol	logS: -3.68593	SlogP: 1.32092	Reactive groups: 0

Topological Properties
Globularity: 0.0996926	Sterimol/B1: 2.10201	Sterimol/B2: 3.32997	Sterimol/B3: 4.1504
Sterimol/B4: 6.62794	Sterimol/L: 16.0738

Surface and Volume Properties
Accessible surface: 547.59	Positive charged surface: 323.82	Negative charged surface: 223.77	Volume: 316.25
Hydrophobic surface: 443.697	Hydrophilic surface: 103.893

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

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Parent related molecule:

MMs01978396
IFLAB-ZINC00386701