MMsINC Database Search


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MMsINC code: MMs00080074

Type: Neutral
Formula: C₁₅H₁₆N₂O₃

SMILES:

o1cccc1C(=O)Nc1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C15H16N2O3/c18-15(14-2-1-9-20-14)16-12-3-5-13(6-4-12)17-7-10-19-11-8-17/h1-6,9H,7-8,10-11H2,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.014 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.32533	SlogP: 2.3685	Reactive groups: 0

Topological Properties
Globularity: 0.0258217	Sterimol/B1: 2.85679	Sterimol/B2: 3.29606	Sterimol/B3: 3.4164
Sterimol/B4: 4.20781	Sterimol/L: 16.9585

Surface and Volume Properties
Accessible surface: 503.902	Positive charged surface: 332.449	Negative charged surface: 171.453	Volume: 258.125
Hydrophobic surface: 424.294	Hydrophilic surface: 79.608

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.