MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02825599

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O(C(C)(C)C1CCC(=CC1)C)C(=O)c1ccccc1N

InChI:

InChI=1/C17H23NO2/c1-12-8-10-13(11-9-12)17(2,3)20-16(19)14-6-4-5-7-15(14)18/h4-8,13H,9-11,18H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4301 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -3.48236	SlogP: 3.9506	Reactive groups: 0

Topological Properties
Globularity: 0.0545918	Sterimol/B1: 3.45592	Sterimol/B2: 3.67403	Sterimol/B3: 3.70792
Sterimol/B4: 5.64284	Sterimol/L: 15.8958

Surface and Volume Properties
Accessible surface: 520.286	Positive charged surface: 346.855	Negative charged surface: 173.431	Volume: 283.875
Hydrophobic surface: 412.879	Hydrophilic surface: 107.407

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.