MMsINC Database Search


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MMsINC code: MMs00350369

Type: Neutral
Formula: C₁₆H₁₅NO₂

SMILES:

o1c2cc(NC(=O)C(C)C)ccc2c2c1cccc2

InChI:

InChI=1/C16H15NO2/c1-10(2)16(18)17-11-7-8-13-12-5-3-4-6-14(12)19-15(13)9-11/h3-10H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0161 kcal/mol

Physical Properties
Molecular Weight: 253.301 g/mol	logS: -5.28988	SlogP: 4.1805	Reactive groups: 0

Topological Properties
Globularity: 0.0312661	Sterimol/B1: 2.54182	Sterimol/B2: 3.15178	Sterimol/B3: 4.09747
Sterimol/B4: 5.71041	Sterimol/L: 15.8311

Surface and Volume Properties
Accessible surface: 485.375	Positive charged surface: 287.379	Negative charged surface: 186.893	Volume: 251.125
Hydrophobic surface: 400.417	Hydrophilic surface: 84.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.