MMsINC Database Search


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MMsINC code: MMs02140063

Type: Neutral
Formula: C₁₄H₁₆N₂O₂

SMILES:

o1cncc1-c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C14H16N2O2/c1-14(2,3)13(17)16-11-6-4-10(5-7-11)12-8-15-9-18-12/h4-9H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5008 kcal/mol

Physical Properties
Molecular Weight: 244.294 g/mol	logS: -3.40935	SlogP: 3.3262	Reactive groups: 0

Topological Properties
Globularity: 0.0435942	Sterimol/B1: 2.43166	Sterimol/B2: 2.5482	Sterimol/B3: 4.1559
Sterimol/B4: 5.35265	Sterimol/L: 15.7502

Surface and Volume Properties
Accessible surface: 483.379	Positive charged surface: 324.865	Negative charged surface: 158.514	Volume: 243.375
Hydrophobic surface: 337.966	Hydrophilic surface: 145.413

Pharmacophoric Properties
Hydrogen bond donors: 1	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.