MMsINC Database Search


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MMsINC code: MMs00119069

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1nc(ccc1)C

InChI:

InChI=1/C14H14N2O2/c1-10-4-3-5-13(15-10)16-14(17)11-6-8-12(18-2)9-7-11/h3-9H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7425 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.77176	SlogP: 2.65092	Reactive groups: 0

Topological Properties
Globularity: 0.00637685	Sterimol/B1: 2.40091	Sterimol/B2: 2.50506	Sterimol/B3: 2.51071
Sterimol/B4: 6.12626	Sterimol/L: 16.1588

Surface and Volume Properties
Accessible surface: 482.456	Positive charged surface: 310.589	Negative charged surface: 171.867	Volume: 238.875
Hydrophobic surface: 420.749	Hydrophilic surface: 61.707

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.