MMsINC Database Search


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MMsINC code: MMs00060298

Type: Neutral
Formula: C₁₄H₂₁NO₂

SMILES:

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

InChI:

InChI=1/C14H21NO2/c1-5-17-12-8-6-11(7-9-12)15-13(16)10-14(2,3)4/h6-9H,5,10H2,1-4H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8688 kcal/mol

Physical Properties
Molecular Weight: 235.327 g/mol	logS: -3.71935	SlogP: 3.46	Reactive groups: 0

Topological Properties
Globularity: 0.0429123	Sterimol/B1: 3.11809	Sterimol/B2: 3.35212	Sterimol/B3: 3.45721
Sterimol/B4: 4.66911	Sterimol/L: 16.8652

Surface and Volume Properties
Accessible surface: 501.811	Positive charged surface: 346.379	Negative charged surface: 155.432	Volume: 250.375
Hydrophobic surface: 387.77	Hydrophilic surface: 114.041

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.