MMsINC Database Search


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MMsINC code: MMs00257263

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

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

InChI:

InChI=1/C16H25NO2/c1-5-6-7-12-19-14-10-8-13(9-11-14)17-15(18)16(2,3)4/h8-11H,5-7,12H2,1-4H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0444 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.80944	SlogP: 4.2402	Reactive groups: 0

Topological Properties
Globularity: 0.0259796	Sterimol/B1: 2.93973	Sterimol/B2: 3.28348	Sterimol/B3: 3.53419
Sterimol/B4: 5.01599	Sterimol/L: 19.471

Surface and Volume Properties
Accessible surface: 570.013	Positive charged surface: 398.665	Negative charged surface: 171.348	Volume: 288.75
Hydrophobic surface: 463.546	Hydrophilic surface: 106.467

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.