MMsINC Database Search


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MMsINC code: MMs01990299

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1674 kcal/mol

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

Topological Properties
Globularity: 0.0999759	Sterimol/B1: 2.44747	Sterimol/B2: 2.69749	Sterimol/B3: 5.79931
Sterimol/B4: 6.24733	Sterimol/L: 17.2483

Surface and Volume Properties
Accessible surface: 576.431	Positive charged surface: 341.957	Negative charged surface: 234.475	Volume: 316.625
Hydrophobic surface: 443.712	Hydrophilic surface: 132.719

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:

MMs01990298
IFLAB-ZINC02457190