MMsINC Database Search


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

MMsINC code: MMs03467733

Type: Ionized
Formula: C₁₈H₁₉N₂O₃-

SMILES:

O=C([O-])C(NC(=O)Nc1cc(ccc1C)C)Cc1ccccc1

InChI:

InChI=1/C18H20N2O3/c1-12-8-9-13(2)15(10-12)19-18(23)20-16(17(21)22)11-14-6-4-3-5-7-14/h3-10,16H,11H2,1-2H3,(H,21,22)(H2,19,20,23)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7668 kcal/mol

Physical Properties
Molecular Weight: 311.361 g/mol	logS: -4.14824	SlogP: 1.78611	Reactive groups: 0

Topological Properties
Globularity: 0.130537	Sterimol/B1: 2.55526	Sterimol/B2: 3.1416	Sterimol/B3: 5.46675
Sterimol/B4: 8.20703	Sterimol/L: 13.5721

Surface and Volume Properties
Accessible surface: 570.436	Positive charged surface: 326.125	Negative charged surface: 244.311	Volume: 309.5
Hydrophobic surface: 453.982	Hydrophilic surface: 116.454

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

Parent related molecule:

MMs03467732
PUBCHEM-ZINC05968066