MMsINC Database Search


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MMsINC code: MMs00087493

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC(C)(C)C)CCc1c2c([nH]c1C)cccc2

InChI:

InChI=1/C16H22N2O/c1-11-12(9-10-15(19)18-16(2,3)4)13-7-5-6-8-14(13)17-11/h5-8,17H,9-10H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7402 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.05932	SlogP: 3.32359	Reactive groups: 0

Topological Properties
Globularity: 0.061532	Sterimol/B1: 2.10934	Sterimol/B2: 3.05423	Sterimol/B3: 3.6369
Sterimol/B4: 8.2661	Sterimol/L: 15.2444

Surface and Volume Properties
Accessible surface: 526.365	Positive charged surface: 345.283	Negative charged surface: 176.087	Volume: 275
Hydrophobic surface: 418.319	Hydrophilic surface: 108.046

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.