MMsINC Database Search


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

MMsINC code: MMs00768229

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

O(CC(O\N=C(\N)/c1ccc(cc1)C)=O)c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H22N2O3/c1-13(2)15-8-10-17(11-9-15)23-12-18(22)24-21-19(20)16-6-4-14(3)5-7-16/h4-11,13H,12H2,1-3H3,(H2,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.785 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -5.98333	SlogP: 3.36092	Reactive groups: 0

Topological Properties
Globularity: 0.0132173	Sterimol/B1: 3.54355	Sterimol/B2: 3.62122	Sterimol/B3: 3.62742
Sterimol/B4: 5.21926	Sterimol/L: 21.4634

Surface and Volume Properties
Accessible surface: 641.777	Positive charged surface: 400.637	Negative charged surface: 241.139	Volume: 328.625
Hydrophobic surface: 484.528	Hydrophilic surface: 157.249

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.