MMsINC Database Search


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

MMsINC code: MMs02321449

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc2c(cccc2)c1CN(C)C

InChI:

InChI=1/C20H18N2O4/c1-21(2)13-18-17-6-4-3-5-14(17)9-12-19(18)26-20(23)15-7-10-16(11-8-15)22(24)25/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.905 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -6.0385	SlogP: 4.2952	Reactive groups: 0

Topological Properties
Globularity: 0.0900793	Sterimol/B1: 2.27143	Sterimol/B2: 3.87052	Sterimol/B3: 5.30366
Sterimol/B4: 6.86156	Sterimol/L: 17.7315

Surface and Volume Properties
Accessible surface: 585.261	Positive charged surface: 315.981	Negative charged surface: 259.605	Volume: 327.75
Hydrophobic surface: 473.276	Hydrophilic surface: 111.985

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02321450
NCID-ZINC01688829