MMsINC Database Search


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MMsINC code: MMs01050298

Type: Neutral
Formula: C₁₄H₁₆N₂O₃

SMILES:

o1nc(cc1C(=O)NC(CC)C)-c1ccccc1O

InChI:

InChI=1/C14H16N2O3/c1-3-9(2)15-14(18)13-8-11(16-19-13)10-6-4-5-7-12(10)17/h4-9,17H,3H2,1-2H3,(H,15,18)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1138 kcal/mol

Physical Properties
Molecular Weight: 260.293 g/mol	logS: -3.2197	SlogP: 2.5755	Reactive groups: 0

Topological Properties
Globularity: 0.0444132	Sterimol/B1: 2.3686	Sterimol/B2: 2.72748	Sterimol/B3: 4.93646
Sterimol/B4: 5.18809	Sterimol/L: 16.2218

Surface and Volume Properties
Accessible surface: 506.415	Positive charged surface: 305.073	Negative charged surface: 201.342	Volume: 251.5
Hydrophobic surface: 358.849	Hydrophilic surface: 147.566

Pharmacophoric Properties
Hydrogen bond donors: 2	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.