MMsINC Database Search


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MMsINC code: MMs00636005

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC)c1ccccc1C(=O)NC(CC)(C)C

InChI:

InChI=1/C14H21NO2/c1-5-14(3,4)15-13(16)11-9-7-8-10-12(11)17-6-2/h7-10H,5-6H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9994 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.092	SlogP: 3.0037	Reactive groups: 0

Topological Properties
Globularity: 0.0601578	Sterimol/B1: 3.61874	Sterimol/B2: 3.62954	Sterimol/B3: 4.68796
Sterimol/B4: 5.97928	Sterimol/L: 13.7405

Surface and Volume Properties
Accessible surface: 491.409	Positive charged surface: 332.871	Negative charged surface: 158.539	Volume: 251
Hydrophobic surface: 396.024	Hydrophilic surface: 95.385

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.