MMsINC Database Search


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MMsINC code: MMs00838636

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(C)c1ccccc1C

InChI:

InChI=1/C19H18N2O3/c1-12-7-3-6-10-16(12)21(2)17(22)11-14-13-8-4-5-9-15(13)20-18(14)19(23)24/h3-10,20H,11H2,1-2H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1889 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.14349	SlogP: 2.04529	Reactive groups: 0

Topological Properties
Globularity: 0.176372	Sterimol/B1: 2.39734	Sterimol/B2: 5.25031	Sterimol/B3: 5.2806
Sterimol/B4: 6.45504	Sterimol/L: 15.1214

Surface and Volume Properties
Accessible surface: 549.289	Positive charged surface: 313.803	Negative charged surface: 231.295	Volume: 310.25
Hydrophobic surface: 439.558	Hydrophilic surface: 109.731

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:

MMs00838635
CHEMDIV-ZINC00201589