MMsINC Database Search


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

MMsINC code: MMs01748371

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C(\C=C\Nc1ccc(NC(=O)C)cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C21H18N2O2/c1-15(24)23-18-11-9-17(10-12-18)22-14-13-21(25)20-8-4-6-16-5-2-3-7-19(16)20/h2-14,22H,1H3,(H,23,24)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.856 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.64049	SlogP: 4.6067	Reactive groups: 1

Topological Properties
Globularity: 0.00407014	Sterimol/B1: 2.34444	Sterimol/B2: 2.79524	Sterimol/B3: 4.40136
Sterimol/B4: 5.67556	Sterimol/L: 20.5866

Surface and Volume Properties
Accessible surface: 604.974	Positive charged surface: 319.702	Negative charged surface: 274.975	Volume: 326.375
Hydrophobic surface: 508.513	Hydrophilic surface: 96.461

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

MMs01748372
IBS-ZINC00532790