MMsINC Database Search


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

MMsINC code: MMs02217697

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

Oc1c2c(ccc1)c(NC(=O)Nc1ccc(cc1)C(OCC)=O)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5918 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.47692	SlogP: 4.3661	Reactive groups: 0

Topological Properties
Globularity: 0.0212177	Sterimol/B1: 2.53651	Sterimol/B2: 3.91654	Sterimol/B3: 4.31601
Sterimol/B4: 5.07069	Sterimol/L: 20.9659

Surface and Volume Properties
Accessible surface: 622.313	Positive charged surface: 375.768	Negative charged surface: 236.16	Volume: 327.5
Hydrophobic surface: 464.224	Hydrophilic surface: 158.089

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.