MMsINC Database Search


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

MMsINC code: MMs00456392

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C(=O)C(NC(=O)c1ccccc1)C)CC(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C20H18N2O4/c1-13(22-19(24)14-7-3-2-4-8-14)20(25)26-12-18(23)16-11-21-17-10-6-5-9-15(16)17/h2-11,13,21H,12H2,1H3,(H,22,24)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8007 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -4.65554	SlogP: 2.7123	Reactive groups: 0

Topological Properties
Globularity: 0.0142813	Sterimol/B1: 2.18643	Sterimol/B2: 2.39916	Sterimol/B3: 4.15755
Sterimol/B4: 6.44448	Sterimol/L: 21.157

Surface and Volume Properties
Accessible surface: 623.999	Positive charged surface: 340.778	Negative charged surface: 277.521	Volume: 331.875
Hydrophobic surface: 458.865	Hydrophilic surface: 165.134

Pharmacophoric Properties
Hydrogen bond donors: 2	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.