MMsINC Database Search


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

MMsINC code: MMs00101751

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

OC1CC(N(C1)C(OCC(C)C)=O)C(=O)Nc1ccccc1C

InChI:

InChI=1/C17H24N2O4/c1-11(2)10-23-17(22)19-9-13(20)8-15(19)16(21)18-14-7-5-4-6-12(14)3/h4-7,11,13,15,20H,8-10H2,1-3H3,(H,18,21)/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3801 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.76966	SlogP: 2.16132	Reactive groups: 0

Topological Properties
Globularity: 0.119415	Sterimol/B1: 1.99305	Sterimol/B2: 4.02522	Sterimol/B3: 6.63843
Sterimol/B4: 7.14676	Sterimol/L: 15.9821

Surface and Volume Properties
Accessible surface: 611.197	Positive charged surface: 419.353	Negative charged surface: 191.845	Volume: 315.875
Hydrophobic surface: 468.429	Hydrophilic surface: 142.768

Pharmacophoric Properties
Hydrogen bond donors: 2	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.