MMsINC Database Search


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

MMsINC code: MMs00178102

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

o1nc(cc1-c1ccccc1)C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C20H24N2O2/c1-19(2)10-15-11-20(3,12-19)13-22(15)18(23)16-9-17(24-21-16)14-7-5-4-6-8-14/h4-9,15H,10-13H2,1-3H3/t15-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.814 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.03277	SlogP: 4.3824	Reactive groups: 0

Topological Properties
Globularity: 0.09255	Sterimol/B1: 2.49126	Sterimol/B2: 2.85915	Sterimol/B3: 5.74066
Sterimol/B4: 6.24882	Sterimol/L: 17.0057

Surface and Volume Properties
Accessible surface: 564.584	Positive charged surface: 354.404	Negative charged surface: 210.18	Volume: 327.125
Hydrophobic surface: 467.443	Hydrophilic surface: 97.141

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.