MMsINC Database Search


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MMsINC code: MMs03509813

Type: Neutral
Formula: C₁₆H₂₃NO

SMILES:

O=C(NCCC)\C=C\c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C16H23NO/c1-5-12-17-15(18)11-8-13-6-9-14(10-7-13)16(2,3)4/h6-11H,5,12H2,1-4H3,(H,17,18)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.7788 kcal/mol

Physical Properties
Molecular Weight: 245.366 g/mol	logS: -4.58539	SlogP: 3.5235	Reactive groups: 0

Topological Properties
Globularity: 0.0258233	Sterimol/B1: 3.37659	Sterimol/B2: 3.62373	Sterimol/B3: 3.62485
Sterimol/B4: 4.85039	Sterimol/L: 17.9995

Surface and Volume Properties
Accessible surface: 539.018	Positive charged surface: 353.304	Negative charged surface: 185.714	Volume: 278.125
Hydrophobic surface: 413.259	Hydrophilic surface: 125.759

Pharmacophoric Properties
Hydrogen bond donors: 1	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.