MMsINC Database Search


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MMsINC code: MMs00832541

Type: Neutral
Formula: C₁₇H₁₆N₂O₃

SMILES:

o1cccc1CNc1c2c(ncc1C(OCC)=O)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.864 kcal/mol

Physical Properties
Molecular Weight: 296.326 g/mol	logS: -3.99829	SlogP: 3.883	Reactive groups: 0

Topological Properties
Globularity: 0.0302322	Sterimol/B1: 2.78572	Sterimol/B2: 2.80162	Sterimol/B3: 5.12321
Sterimol/B4: 8.41167	Sterimol/L: 14.4879

Surface and Volume Properties
Accessible surface: 550.47	Positive charged surface: 341.264	Negative charged surface: 204.816	Volume: 283.75
Hydrophobic surface: 455.011	Hydrophilic surface: 95.459

Pharmacophoric Properties
Hydrogen bond donors: 1	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.