MMsINC Database Search


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MMsINC code: MMs02652820

Type: Neutral
Formula: C₁₆H₂₂N₂O₃

SMILES:

O1CCN(CC1)C(=O)c1ccccc1NC(=O)C(C)(C)C

InChI:

InChI=1/C16H22N2O3/c1-16(2,3)15(20)17-13-7-5-4-6-12(13)14(19)18-8-10-21-11-9-18/h4-7H,8-11H2,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5024 kcal/mol

Physical Properties
Molecular Weight: 290.363 g/mol	logS: -2.53126	SlogP: 2.1436	Reactive groups: 0

Topological Properties
Globularity: 0.125804	Sterimol/B1: 3.68965	Sterimol/B2: 3.87837	Sterimol/B3: 4.7228
Sterimol/B4: 6.51849	Sterimol/L: 13.0327

Surface and Volume Properties
Accessible surface: 526.906	Positive charged surface: 371.536	Negative charged surface: 155.37	Volume: 288.125
Hydrophobic surface: 424.736	Hydrophilic surface: 102.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.