MMsINC Database Search


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

MMsINC code: MMs00623808

Type: Neutral
Formula: C₁₉H₁₉NO

SMILES:

O=C(N1CCCc2c1cccc2)\C(=C/c1ccccc1)\C

InChI:

InChI=1/C19H19NO/c1-15(14-16-8-3-2-4-9-16)19(21)20-13-7-11-17-10-5-6-12-18(17)20/h2-6,8-10,12,14H,7,11,13H2,1H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.836 kcal/mol

Physical Properties
Molecular Weight: 277.367 g/mol	logS: -4.15729	SlogP: 4.06927	Reactive groups: 0

Topological Properties
Globularity: 0.0338499	Sterimol/B1: 2.78579	Sterimol/B2: 3.50429	Sterimol/B3: 3.58884
Sterimol/B4: 6.08647	Sterimol/L: 16.1498

Surface and Volume Properties
Accessible surface: 516.386	Positive charged surface: 301.605	Negative charged surface: 214.781	Volume: 284.375
Hydrophobic surface: 492.678	Hydrophilic surface: 23.708

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.