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MMsINC code: MMs00991567

Type: Neutral
Formula: C₁₈H₂₂N₂O₂

SMILES:

O=C(c1ccccc1)c1n(ccc1)CC(=O)NCCC(C)C

InChI:

InChI=1/C18H22N2O2/c1-14(2)10-11-19-17(21)13-20-12-6-9-16(20)18(22)15-7-4-3-5-8-15/h3-9,12,14H,10-11,13H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0776 kcal/mol

Physical Properties
Molecular Weight: 298.386 g/mol	logS: -3.67983	SlogP: 3.1478	Reactive groups: 0

Topological Properties
Globularity: 0.0660971	Sterimol/B1: 3.56338	Sterimol/B2: 3.82619	Sterimol/B3: 4.25209
Sterimol/B4: 6.52082	Sterimol/L: 16.791

Surface and Volume Properties
Accessible surface: 584.208	Positive charged surface: 368.141	Negative charged surface: 216.067	Volume: 309.625
Hydrophobic surface: 464.909	Hydrophilic surface: 119.299

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.