MMsINC Database Search


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MMsINC code: MMs03247631

Type: Ionized
Formula: C₁₇H₁₇N₂O₃-

SMILES:

O=C([O-])c1ccc(NC(=O)NC(C)(C)c2ccccc2)cc1

InChI:

InChI=1/C17H18N2O3/c1-17(2,13-6-4-3-5-7-13)19-16(22)18-14-10-8-12(9-11-14)15(20)21/h3-11H,1-2H3,(H,20,21)(H2,18,19,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9849 kcal/mol

Physical Properties
Molecular Weight: 297.334 g/mol	logS: -4.08036	SlogP: 2.4184	Reactive groups: 0

Topological Properties
Globularity: 0.0573584	Sterimol/B1: 2.18473	Sterimol/B2: 2.48119	Sterimol/B3: 4.79491
Sterimol/B4: 6.22641	Sterimol/L: 17.2808

Surface and Volume Properties
Accessible surface: 544.255	Positive charged surface: 294.477	Negative charged surface: 249.778	Volume: 292.875
Hydrophobic surface: 384.261	Hydrophilic surface: 159.994

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03247630
PUBCHEM-ZINC05357901