MMsINC Database Search


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

MMsINC code: MMs02976287

Type: Neutral
Formula: C₁₉H₂₁NO₂

SMILES:

O(CCC)c1ccc(NC(CC(=O)c2ccccc2)=C)cc1

InChI:

InChI=1/C19H21NO2/c1-3-13-22-18-11-9-17(10-12-18)20-15(2)14-19(21)16-7-5-4-6-8-16/h4-12,20H,2-3,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7975 kcal/mol

Physical Properties
Molecular Weight: 295.382 g/mol	logS: -4.30365	SlogP: 4.674	Reactive groups: 1

Topological Properties
Globularity: 0.0826208	Sterimol/B1: 3.37601	Sterimol/B2: 3.55204	Sterimol/B3: 4.64883
Sterimol/B4: 7.79537	Sterimol/L: 16.908

Surface and Volume Properties
Accessible surface: 600.678	Positive charged surface: 366.557	Negative charged surface: 234.121	Volume: 309.375
Hydrophobic surface: 496.038	Hydrophilic surface: 104.64

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.