MMsINC Database Search


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MMsINC code: MMs02642840

Type: Neutral
Formula: C₁₆H₁₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C16H18N2O3/c1-11-6-7-17-15(8-11)18-16(19)10-12-4-5-13(20-2)14(9-12)21-3/h4-9H,10H2,1-3H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2817 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.04414	SlogP: 2.58839	Reactive groups: 0

Topological Properties
Globularity: 0.0884012	Sterimol/B1: 3.99661	Sterimol/B2: 4.00457	Sterimol/B3: 4.51459
Sterimol/B4: 5.44057	Sterimol/L: 17.3178

Surface and Volume Properties
Accessible surface: 553.111	Positive charged surface: 425.799	Negative charged surface: 127.312	Volume: 280.125
Hydrophobic surface: 480.539	Hydrophilic surface: 72.572

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.