MMsINC Database Search


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MMsINC code: MMs03252036

Type: Tautomer
Formula: C₁₅H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)C(=O)NN\C=C/C(=O)C(C)(C)C

InChI:

InChI=1/C15H20N2O3/c1-15(2,3)13(18)8-9-16-17-14(19)11-6-5-7-12(10-11)20-4/h5-10,16H,1-4H3,(H,17,19)/b9-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0103 kcal/mol

Physical Properties
Molecular Weight: 276.336 g/mol	logS: -2.49527	SlogP: 2.0585	Reactive groups: 1

Topological Properties
Globularity: 0.0237248	Sterimol/B1: 2.05346	Sterimol/B2: 3.2833	Sterimol/B3: 3.87756
Sterimol/B4: 6.10967	Sterimol/L: 17.8447

Surface and Volume Properties
Accessible surface: 547.268	Positive charged surface: 347.701	Negative charged surface: 199.567	Volume: 278.375
Hydrophobic surface: 412.583	Hydrophilic surface: 134.685

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

MMs03252035
PUBCHEM-ZINC05379480