MMsINC Database Search


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

MMsINC code: MMs00540257

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

OC(CNC(=O)C(=O)Nc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C15H22N2O3/c1-10(18)9-16-13(19)14(20)17-12-7-5-11(6-8-12)15(2,3)4/h5-8,10,18H,9H2,1-4H3,(H,16,19)(H,17,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0552 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.90379	SlogP: 1.4196	Reactive groups: 0

Topological Properties
Globularity: 0.0336788	Sterimol/B1: 3.36883	Sterimol/B2: 3.47755	Sterimol/B3: 3.60573
Sterimol/B4: 4.51718	Sterimol/L: 18.0905

Surface and Volume Properties
Accessible surface: 550.399	Positive charged surface: 366.002	Negative charged surface: 184.397	Volume: 280.5
Hydrophobic surface: 337.385	Hydrophilic surface: 213.014

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