MMsINC Database Search


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MMsINC code: MMs00116168

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C)c1ccccc1C(=O)NCc1cccnc1

InChI:

InChI=1/C14H14N2O2/c1-18-13-7-3-2-6-12(13)14(17)16-10-11-5-4-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9218 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.09115	SlogP: 2.2866	Reactive groups: 0

Topological Properties
Globularity: 0.0505968	Sterimol/B1: 2.56851	Sterimol/B2: 3.40667	Sterimol/B3: 3.83011
Sterimol/B4: 6.89535	Sterimol/L: 14.6491

Surface and Volume Properties
Accessible surface: 484.554	Positive charged surface: 339.335	Negative charged surface: 145.22	Volume: 239.75
Hydrophobic surface: 423.676	Hydrophilic surface: 60.878

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.