MMsINC Database Search


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MMsINC code: MMs00138121

Type: Neutral
Formula: C₁₆H₁₆N₂O₃

SMILES:

O1c2c(OCC1CCC(=O)Nc1ncccc1)cccc2

InChI:

InChI=1/C16H16N2O3/c19-16(18-15-7-3-4-10-17-15)9-8-12-11-20-13-5-1-2-6-14(13)21-12/h1-7,10,12H,8-9,11H2,(H,17,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0435 kcal/mol

Physical Properties
Molecular Weight: 284.315 g/mol	logS: -2.76772	SlogP: 2.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0261429	Sterimol/B1: 2.70648	Sterimol/B2: 3.48053	Sterimol/B3: 3.48621
Sterimol/B4: 5.39589	Sterimol/L: 18.1865

Surface and Volume Properties
Accessible surface: 543.652	Positive charged surface: 365.057	Negative charged surface: 178.595	Volume: 273.125
Hydrophobic surface: 467.85	Hydrophilic surface: 75.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.