MMsINC Database Search


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MMsINC code: MMs03319637

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1c2c(nc1-c1ccccc1COC(=O)N(C)C)cccc2

InChI:

InChI=1/C17H16N2O3/c1-19(2)17(20)21-11-12-7-3-4-8-13(12)16-18-14-9-5-6-10-15(14)22-16/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8339 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -4.81751	SlogP: 3.9594	Reactive groups: 0

Topological Properties
Globularity: 0.00947239	Sterimol/B1: 2.38097	Sterimol/B2: 2.46788	Sterimol/B3: 2.51327
Sterimol/B4: 9.56335	Sterimol/L: 15.6872

Surface and Volume Properties
Accessible surface: 549.154	Positive charged surface: 366.466	Negative charged surface: 182.688	Volume: 285.25
Hydrophobic surface: 483.492	Hydrophilic surface: 65.662

Pharmacophoric Properties
Hydrogen bond donors: 0	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.