MMsINC Database Search


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

MMsINC code: MMs02023267

Type: Neutral
Formula: C₁₆H₂₀N₂O₄

SMILES:

O(CCN(C(=O)C(=O)c1c2c([nH]c1)cccc2)CCOC)C

InChI:

InChI=1/C16H20N2O4/c1-21-9-7-18(8-10-22-2)16(20)15(19)13-11-17-14-6-4-3-5-12(13)14/h3-6,11,17H,7-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.25 kcal/mol

Physical Properties
Molecular Weight: 304.346 g/mol	logS: -2.33155	SlogP: 1.472	Reactive groups: 0

Topological Properties
Globularity: 0.0925054	Sterimol/B1: 2.35802	Sterimol/B2: 2.56376	Sterimol/B3: 3.90601
Sterimol/B4: 9.73576	Sterimol/L: 14.7634

Surface and Volume Properties
Accessible surface: 554.654	Positive charged surface: 428.303	Negative charged surface: 121	Volume: 295.875
Hydrophobic surface: 483.42	Hydrophilic surface: 71.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.