MMsINC Database Search


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MMsINC code: MMs00125824

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

O(CC)c1ccc(NC(=O)C(CC)(C)C)cc1

InChI:

InChI=1/C14H21NO2/c1-5-14(3,4)13(16)15-11-7-9-12(10-8-11)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)=65.6552 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.09245	SlogP: 3.46	Reactive groups: 0

Topological Properties
Globularity: 0.0432908	Sterimol/B1: 2.74133	Sterimol/B2: 3.36323	Sterimol/B3: 4.08956
Sterimol/B4: 4.32008	Sterimol/L: 16.684

Surface and Volume Properties
Accessible surface: 492.524	Positive charged surface: 332.743	Negative charged surface: 159.781	Volume: 250.25
Hydrophobic surface: 383.275	Hydrophilic surface: 109.249

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.