MMsINC Database Search


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

MMsINC code: MMs01073729

Type: Neutral
Formula: C₂₀H₁₈N₂O₂

SMILES:

O=C\1N(NC(=O)/C/1=C/C=C/c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H18N2O2/c1-14-11-12-17(13-15(14)2)22-20(24)18(19(23)21-22)10-6-9-16-7-4-3-5-8-16/h3-13H,1-2H3,(H,21,23)/b9-6+,18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.6795 kcal/mol

Physical Properties
Molecular Weight: 318.376 g/mol	logS: -6.27818	SlogP: 3.32104	Reactive groups: 0

Topological Properties
Globularity: 0.00273345	Sterimol/B1: 2.10313	Sterimol/B2: 2.51214	Sterimol/B3: 3.44879
Sterimol/B4: 4.92638	Sterimol/L: 19.5344

Surface and Volume Properties
Accessible surface: 592.43	Positive charged surface: 308.585	Negative charged surface: 283.844	Volume: 315.625
Hydrophobic surface: 496.744	Hydrophilic surface: 95.686

Pharmacophoric Properties
Hydrogen bond donors: 1	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.