MMsINC Database Search


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

MMsINC code: MMs03457167

Type: Neutral
Formula: C₁₈H₂₄N₂O₄

SMILES:

O=C1CCN(C1)C(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1

InChI:

InChI=1/C18H24N2O4/c1-18(2,3)24-17(23)19-15(11-13-7-5-4-6-8-13)16(22)20-10-9-14(21)12-20/h4-8,15H,9-12H2,1-3H3,(H,19,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0375 kcal/mol

Physical Properties
Molecular Weight: 332.4 g/mol	logS: -3.07962	SlogP: 1.92377	Reactive groups: 0

Topological Properties
Globularity: 0.140565	Sterimol/B1: 2.07811	Sterimol/B2: 3.41569	Sterimol/B3: 4.02612
Sterimol/B4: 10.1769	Sterimol/L: 14.5721

Surface and Volume Properties
Accessible surface: 605.252	Positive charged surface: 381.55	Negative charged surface: 223.702	Volume: 326.875
Hydrophobic surface: 444.916	Hydrophilic surface: 160.336

Pharmacophoric Properties
Hydrogen bond donors: 1	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.