MMsINC Database Search


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MMsINC code: MMs01990566

Type: Ionized
Formula: C₁₉H₁₉N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1cc(ccc1)C)c1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C19H20N2O3/c1-14-3-2-4-17(13-14)20-9-11-21(12-10-20)18(22)15-5-7-16(8-6-15)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)=96.9664 kcal/mol

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

Topological Properties
Globularity: 0.055972	Sterimol/B1: 2.04912	Sterimol/B2: 3.34905	Sterimol/B3: 3.65775
Sterimol/B4: 7.33864	Sterimol/L: 17.4311

Surface and Volume Properties
Accessible surface: 583.504	Positive charged surface: 343.797	Negative charged surface: 239.707	Volume: 315.125
Hydrophobic surface: 450.238	Hydrophilic surface: 133.266

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:

MMs01990565
IFLAB-ZINC02457460