MMsINC Database Search


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

MMsINC code: MMs00654871

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

o1ccc(C(=O)Nc2cc(ccc2)C(=O)NCc2ccccc2)c1C

InChI:

InChI=1/C20H18N2O3/c1-14-18(10-11-25-14)20(24)22-17-9-5-8-16(12-17)19(23)21-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.481 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.18094	SlogP: 4.03672	Reactive groups: 0

Topological Properties
Globularity: 0.0344047	Sterimol/B1: 2.07184	Sterimol/B2: 3.05878	Sterimol/B3: 4.33645
Sterimol/B4: 7.94979	Sterimol/L: 19.8631

Surface and Volume Properties
Accessible surface: 618.735	Positive charged surface: 330.698	Negative charged surface: 288.037	Volume: 322.625
Hydrophobic surface: 529.615	Hydrophilic surface: 89.12

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.