MMsINC Database Search


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

MMsINC code: MMs01978400

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)N1CCN(CC1)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O3/c1-14-6-8-15(9-7-14)20-10-12-21(13-11-20)18(22)16-4-2-3-5-17(16)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.194 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.73893	SlogP: 2.65562	Reactive groups: 0

Topological Properties
Globularity: 0.123435	Sterimol/B1: 2.94454	Sterimol/B2: 4.18125	Sterimol/B3: 4.77205
Sterimol/B4: 5.89702	Sterimol/L: 16.4836

Surface and Volume Properties
Accessible surface: 565.382	Positive charged surface: 364.521	Negative charged surface: 200.861	Volume: 312.5
Hydrophobic surface: 451.119	Hydrophilic surface: 114.263

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01978401
IFLAB-ZINC00386703