MMsINC Database Search


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MMsINC code: MMs00838640

Type: Ionized
Formula: C₂₀H₁₉N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(C)c1cc(ccc1C)C

InChI:

InChI=1/C20H20N2O3/c1-12-8-9-13(2)17(10-12)22(3)18(23)11-15-14-6-4-5-7-16(14)21-19(15)20(24)25/h4-10,21H,11H2,1-3H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8853 kcal/mol

Physical Properties
Molecular Weight: 335.383 g/mol	logS: -4.61741	SlogP: 2.35371	Reactive groups: 0

Topological Properties
Globularity: 0.0898095	Sterimol/B1: 2.07039	Sterimol/B2: 2.89838	Sterimol/B3: 4.47783
Sterimol/B4: 8.9054	Sterimol/L: 15.2179

Surface and Volume Properties
Accessible surface: 576.34	Positive charged surface: 336.75	Negative charged surface: 235.635	Volume: 329.5
Hydrophobic surface: 464.254	Hydrophilic surface: 112.086

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00838639
CHEMDIV-ZINC00201594