MMsINC Database Search


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MMsINC code: MMs03203147

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O(CC)c1ccccc1-c1n(cnc1)CC(C)(C)C

InChI:

InChI=1/C16H22N2O/c1-5-19-15-9-7-6-8-13(15)14-10-17-12-18(14)11-16(2,3)4/h6-10,12H,5,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.953 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.5884	SlogP: 4.2613	Reactive groups: 0

Topological Properties
Globularity: 0.0557059	Sterimol/B1: 2.42723	Sterimol/B2: 3.51264	Sterimol/B3: 3.64343
Sterimol/B4: 7.56521	Sterimol/L: 14.5158

Surface and Volume Properties
Accessible surface: 501.773	Positive charged surface: 340.939	Negative charged surface: 160.834	Volume: 273
Hydrophobic surface: 402.411	Hydrophilic surface: 99.362

Pharmacophoric Properties
Hydrogen bond donors: 0	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.