MMsINC Database Search


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

MMsINC code: MMs00920314

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)N1CC2(CC(CC1C2)(C)C)C

InChI:

InChI=1/C20H24N2O3/c1-19(2)9-13-10-20(3,11-19)12-22(13)18(24)15-8-17(25-21-15)14-6-4-5-7-16(14)23/h4-8,13,23H,9-12H2,1-3H3/t13-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.687 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.67082	SlogP: 4.088	Reactive groups: 0

Topological Properties
Globularity: 0.111348	Sterimol/B1: 2.29656	Sterimol/B2: 4.11885	Sterimol/B3: 4.63773
Sterimol/B4: 6.69801	Sterimol/L: 17.0145

Surface and Volume Properties
Accessible surface: 584.532	Positive charged surface: 375.566	Negative charged surface: 208.966	Volume: 333.5
Hydrophobic surface: 444.761	Hydrophilic surface: 139.771

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.