MMsINC Database Search


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MMsINC code: MMs00435252

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O(C(=O)C)C1(CCN(CC1CC)C)c1ccccc1

InChI:

InChI=1/C16H23NO2/c1-4-14-12-17(3)11-10-16(14,19-13(2)18)15-8-6-5-7-9-15/h5-9,14H,4,10-12H2,1-3H3/t14-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.956 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.94123	SlogP: 3.1182	Reactive groups: 0

Topological Properties
Globularity: 0.230608	Sterimol/B1: 2.4625	Sterimol/B2: 2.47053	Sterimol/B3: 4.80289
Sterimol/B4: 9.10781	Sterimol/L: 12.7227

Surface and Volume Properties
Accessible surface: 483.062	Positive charged surface: 354.627	Negative charged surface: 128.435	Volume: 273.375
Hydrophobic surface: 443.71	Hydrophilic surface: 39.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00435253
ASINEX-ZINC05008138