MMsINC Database Search


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MMsINC code: MMs02915592

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1ncccc1

InChI:

InChI=1/C16H18N2O3/c1-3-20-13-9-8-12(11-14(13)21-4-2)16(19)18-15-7-5-6-10-17-15/h5-11H,3-4H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.3118 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.16317	SlogP: 3.1313	Reactive groups: 0

Topological Properties
Globularity: 0.0100264	Sterimol/B1: 2.38424	Sterimol/B2: 2.43753	Sterimol/B3: 2.54365
Sterimol/B4: 8.99516	Sterimol/L: 16.7366

Surface and Volume Properties
Accessible surface: 561.716	Positive charged surface: 383.011	Negative charged surface: 178.706	Volume: 280.5
Hydrophobic surface: 449.788	Hydrophilic surface: 111.928

Pharmacophoric Properties
Hydrogen bond donors: 1	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.