MMsINC Database Search


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MMsINC code: MMs03429136

Type: Neutral
Formula: C₁₇H₂₂N₂O₂

SMILES:

O(C)c1ccc(cc1C)CC=1C(CC)=C(NC(=O)C=1N)C

InChI:

InChI=1/C17H22N2O2/c1-5-13-11(3)19-17(20)16(18)14(13)9-12-6-7-15(21-4)10(2)8-12/h6-8H,5,9,18H2,1-4H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.636 kcal/mol

Physical Properties
Molecular Weight: 286.375 g/mol	logS: -3.33539	SlogP: 2.57269	Reactive groups: 0

Topological Properties
Globularity: 0.162572	Sterimol/B1: 2.31489	Sterimol/B2: 2.52291	Sterimol/B3: 5.5975
Sterimol/B4: 7.33645	Sterimol/L: 13.7091

Surface and Volume Properties
Accessible surface: 527.43	Positive charged surface: 363.915	Negative charged surface: 163.515	Volume: 291.25
Hydrophobic surface: 395.878	Hydrophilic surface: 131.552

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.