MMsINC Database Search


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MMsINC code: MMs01974550

Type: Neutral
Formula: C₁₆H₁₆N₂O₂

SMILES:

O=C1Nc2c3c1cccc3c(NC(=O)C(C)(C)C)cc2

InChI:

InChI=1/C16H16N2O2/c1-16(2,3)15(20)18-11-7-8-12-13-9(11)5-4-6-10(13)14(19)17-12/h4-8H,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6325 kcal/mol

Physical Properties
Molecular Weight: 268.316 g/mol	logS: -4.40201	SlogP: 3.3901	Reactive groups: 0

Topological Properties
Globularity: 0.050907	Sterimol/B1: 2.71479	Sterimol/B2: 3.87562	Sterimol/B3: 4.07077
Sterimol/B4: 6.12212	Sterimol/L: 14.8027

Surface and Volume Properties
Accessible surface: 493.534	Positive charged surface: 288.013	Negative charged surface: 193.309	Volume: 258
Hydrophobic surface: 338.385	Hydrophilic surface: 155.149

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.