MMsINC Database Search


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

MMsINC code: MMs01227298

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O(C)c1ccccc1N(CC1=Cc2c(NC1=O)cccc2)C(=O)C

InChI:

InChI=1/C19H18N2O3/c1-13(22)21(17-9-5-6-10-18(17)24-2)12-15-11-14-7-3-4-8-16(14)20-19(15)23/h3-11H,12H2,1-2H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.707 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.17296	SlogP: 3.0838	Reactive groups: 0

Topological Properties
Globularity: 0.170524	Sterimol/B1: 2.56812	Sterimol/B2: 3.17554	Sterimol/B3: 5.36873
Sterimol/B4: 6.91759	Sterimol/L: 13.9811

Surface and Volume Properties
Accessible surface: 529.499	Positive charged surface: 339.447	Negative charged surface: 190.052	Volume: 311.125
Hydrophobic surface: 442.912	Hydrophilic surface: 86.587

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.