MMsINC Database Search


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

MMsINC code: MMs00696826

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(CCC)c1ccc(cc1)\C=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C19H21NO2/c1-2-14-22-18-11-8-16(9-12-18)10-13-19(21)20-15-17-6-4-3-5-7-17/h3-13H,2,14-15H2,1H3,(H,20,21)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3505 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.38409	SlogP: 4.0714	Reactive groups: 0

Topological Properties
Globularity: 0.0255458	Sterimol/B1: 2.18957	Sterimol/B2: 3.61748	Sterimol/B3: 3.61797
Sterimol/B4: 7.78854	Sterimol/L: 19.3702

Surface and Volume Properties
Accessible surface: 616.919	Positive charged surface: 377.613	Negative charged surface: 239.307	Volume: 312.375
Hydrophobic surface: 531.538	Hydrophilic surface: 85.381

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.