MMsINC Database Search


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MMsINC code: MMs03960025

Type: Neutral
Formula: C₁₈H₁₈N₂O₂

SMILES:

O(C)c1ccc(NC(=O)c2n(c3c(cc(cc3)C)c2)C)cc1

InChI:

InChI=1/C18H18N2O2/c1-12-4-9-16-13(10-12)11-17(20(16)2)18(21)19-14-5-7-15(22-3)8-6-14/h4-11H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7811 kcal/mol

Physical Properties
Molecular Weight: 294.354 g/mol	logS: -4.216	SlogP: 4.10682	Reactive groups: 0

Topological Properties
Globularity: 0.0141789	Sterimol/B1: 2.54244	Sterimol/B2: 2.7941	Sterimol/B3: 3.09438
Sterimol/B4: 6.22893	Sterimol/L: 18.948

Surface and Volume Properties
Accessible surface: 557.148	Positive charged surface: 364.446	Negative charged surface: 186.892	Volume: 292.875
Hydrophobic surface: 508.345	Hydrophilic surface: 48.803

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.