MMsINC Database Search


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MMsINC code: MMs01059931

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O(CCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1)C

InChI:

InChI=1/C16H22N2O2/c1-5-18-12(3)11(2)14-10-13(6-7-15(14)18)16(19)17-8-9-20-4/h6-7,10H,5,8-9H2,1-4H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9747 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.65863	SlogP: 2.92064	Reactive groups: 0

Topological Properties
Globularity: 0.0268586	Sterimol/B1: 2.19474	Sterimol/B2: 2.48341	Sterimol/B3: 3.49708
Sterimol/B4: 7.702	Sterimol/L: 16.3389

Surface and Volume Properties
Accessible surface: 551.763	Positive charged surface: 394.744	Negative charged surface: 151.798	Volume: 288.75
Hydrophobic surface: 476.086	Hydrophilic surface: 75.677

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.