MMsINC Database Search


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MMsINC code: MMs02828531

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1ccccc1-c1nc[nH]c1-c1ccccc1OC

InChI:

InChI=1/C17H16N2O2/c1-20-14-9-5-3-7-12(14)16-17(19-11-18-16)13-8-4-6-10-15(13)21-2/h3-11H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8155 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.88022	SlogP: 3.7609	Reactive groups: 0

Topological Properties
Globularity: 0.326057	Sterimol/B1: 2.12777	Sterimol/B2: 2.73139	Sterimol/B3: 7.12089
Sterimol/B4: 7.81615	Sterimol/L: 12.71

Surface and Volume Properties
Accessible surface: 500.504	Positive charged surface: 378.878	Negative charged surface: 121.626	Volume: 276.625
Hydrophobic surface: 459.383	Hydrophilic surface: 41.121

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.