MMsINC Database Search


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

MMsINC code: MMs02629541

Type: Neutral
Formula: C₂₀H₂₅NO₂

SMILES:

OC(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1

InChI:

InChI=1/C20H25NO2/c1-13(2)16-11-8-12-17(14(3)4)18(16)21-20(23)19(22)15-9-6-5-7-10-15/h5-14,19,22H,1-4H3,(H,21,23)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.876 kcal/mol

Physical Properties
Molecular Weight: 311.425 g/mol	logS: -5.53415	SlogP: 4.701	Reactive groups: 0

Topological Properties
Globularity: 0.172555	Sterimol/B1: 2.36144	Sterimol/B2: 3.98533	Sterimol/B3: 5.06586
Sterimol/B4: 7.16663	Sterimol/L: 13.5271

Surface and Volume Properties
Accessible surface: 554.612	Positive charged surface: 350.737	Negative charged surface: 203.875	Volume: 327.75
Hydrophobic surface: 426.429	Hydrophilic surface: 128.183

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.