MMsINC Database Search


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MMsINC code: MMs00838651

Type: Ionized
Formula: C₁₉H₁₇N₂O₃-

SMILES:

O=C([O-])c1[nH]c2c(cccc2)c1CC(=O)N(C)c1cc(ccc1)C

InChI:

InChI=1/C19H18N2O3/c1-12-6-5-7-13(10-12)21(2)17(22)11-15-14-8-3-4-9-16(14)20-18(15)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)=64.3475 kcal/mol

Physical Properties
Molecular Weight: 321.356 g/mol	logS: -4.45694	SlogP: 2.04529	Reactive groups: 0

Topological Properties
Globularity: 0.0742478	Sterimol/B1: 3.24149	Sterimol/B2: 4.28139	Sterimol/B3: 5.10133
Sterimol/B4: 5.22302	Sterimol/L: 16.5908

Surface and Volume Properties
Accessible surface: 571.106	Positive charged surface: 324.481	Negative charged surface: 243.303	Volume: 310.125
Hydrophobic surface: 447.801	Hydrophilic surface: 123.305

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

search links for this molecule:

Parent related molecule:

MMs00838650
CHEMDIV-ZINC00201603