MMsINC Database Search


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

MMsINC code: MMs02126481

Type: Neutral
Formula: C₁₅H₁₅NO

SMILES:

Oc1ccccc1/C(=N/Cc1ccccc1)/C

InChI:

InChI=1/C15H15NO/c1-12(14-9-5-6-10-15(14)17)16-11-13-7-3-2-4-8-13/h2-10,17H,11H2,1H3/b16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9342 kcal/mol

Physical Properties
Molecular Weight: 225.291 g/mol	logS: -3.19787	SlogP: 3.6678	Reactive groups: 0

Topological Properties
Globularity: 0.229767	Sterimol/B1: 2.46826	Sterimol/B2: 2.50385	Sterimol/B3: 5.54566
Sterimol/B4: 6.52834	Sterimol/L: 12.3591

Surface and Volume Properties
Accessible surface: 456.099	Positive charged surface: 267.086	Negative charged surface: 189.013	Volume: 238
Hydrophobic surface: 409.96	Hydrophilic surface: 46.139

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

MMs02126482
MAYBRIDGE-ZINC00001849