MMsINC Database Search


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MMsINC code: MMs02867907

Type: Neutral
Formula: C₁₅H₂₃NO

SMILES:

O=C(NCCC(C)C)CCCc1ccccc1

InChI:

InChI=1/C15H23NO/c1-13(2)11-12-16-15(17)10-6-9-14-7-4-3-5-8-14/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1917 kcal/mol

Physical Properties
Molecular Weight: 233.355 g/mol	logS: -3.54904	SlogP: 3.17157	Reactive groups: 0

Topological Properties
Globularity: 0.0407823	Sterimol/B1: 2.07956	Sterimol/B2: 3.49902	Sterimol/B3: 3.51399
Sterimol/B4: 5.07185	Sterimol/L: 18.219

Surface and Volume Properties
Accessible surface: 531.539	Positive charged surface: 368.958	Negative charged surface: 162.581	Volume: 264.625
Hydrophobic surface: 441.946	Hydrophilic surface: 89.593

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.