MMsINC Database Search


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MMsINC code: MMs02651605

Type: Neutral
Formula: C₁₄H₁₄N₂O₂

SMILES:

O(CC)c1cc(ccc1)C(=O)Nc1ncccc1

InChI:

InChI=1/C14H14N2O2/c1-2-18-12-7-5-6-11(10-12)14(17)16-13-8-3-4-9-15-13/h3-10H,2H2,1H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2879 kcal/mol

Physical Properties
Molecular Weight: 242.278 g/mol	logS: -2.78558	SlogP: 2.7326	Reactive groups: 0

Topological Properties
Globularity: 0.00581388	Sterimol/B1: 2.37786	Sterimol/B2: 2.38686	Sterimol/B3: 3.05471
Sterimol/B4: 6.07008	Sterimol/L: 16.9942

Surface and Volume Properties
Accessible surface: 485.628	Positive charged surface: 312.236	Negative charged surface: 173.393	Volume: 238.875
Hydrophobic surface: 399.978	Hydrophilic surface: 85.65

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.