MMsINC Database Search


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MMsINC code: MMs00595526

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1nc(cc1C)C(=O)NC(C)c1cc(OC)ccc1

InChI:

InChI=1/C14H16N2O3/c1-9-7-13(16-19-9)14(17)15-10(2)11-5-4-6-12(8-11)18-3/h4-8,10H,1-3H3,(H,15,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9287 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -2.78916	SlogP: 2.57812	Reactive groups: 0

Topological Properties
Globularity: 0.0639373	Sterimol/B1: 2.55912	Sterimol/B2: 2.91247	Sterimol/B3: 4.04137
Sterimol/B4: 5.64261	Sterimol/L: 17.047

Surface and Volume Properties
Accessible surface: 508.508	Positive charged surface: 308.134	Negative charged surface: 200.373	Volume: 252.375
Hydrophobic surface: 411.288	Hydrophilic surface: 97.22

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules: no related molecules available.