MMsINC Database Search


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MMsINC code: MMs01539230

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C(=O)c1n(ccc1)C)C(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C16H18N2O3/c1-12(21-16(20)14-9-6-10-18(14)2)15(19)17-11-13-7-4-3-5-8-13/h3-10,12H,11H2,1-2H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.2257 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -2.52444	SlogP: 2.5124	Reactive groups: 0

Topological Properties
Globularity: 0.0645686	Sterimol/B1: 2.14587	Sterimol/B2: 2.85395	Sterimol/B3: 5.34583
Sterimol/B4: 5.68964	Sterimol/L: 18.0969

Surface and Volume Properties
Accessible surface: 561.665	Positive charged surface: 340.429	Negative charged surface: 221.236	Volume: 283.75
Hydrophobic surface: 439.204	Hydrophilic surface: 122.461

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.