MMsINC Database Search


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MMsINC code: MMs03141364

Type: Neutral
Formula: C₁₇H₂₅NO

SMILES:

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

InChI:

InChI=1/C17H25NO/c1-5-6-13-18-16(19)12-9-14-7-10-15(11-8-14)17(2,3)4/h7-12H,5-6,13H2,1-4H3,(H,18,19)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.719 kcal/mol

Physical Properties
Molecular Weight: 259.393 g/mol	logS: -5.10061	SlogP: 3.9136	Reactive groups: 0

Topological Properties
Globularity: 0.0220686	Sterimol/B1: 2.78744	Sterimol/B2: 3.62355	Sterimol/B3: 3.62473
Sterimol/B4: 5.59446	Sterimol/L: 19.3447

Surface and Volume Properties
Accessible surface: 566.018	Positive charged surface: 378.412	Negative charged surface: 187.605	Volume: 291.875
Hydrophobic surface: 440.776	Hydrophilic surface: 125.242

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.