MMsINC Database Search


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

MMsINC code: MMs00122205

Type: Neutral
Formula: C₁₉H₁₈N₂O₄

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C(=O)Nc1cc(O)ccc1)cccc2

InChI:

InChI=1/C19H18N2O4/c1-2-10-21-15-9-4-3-8-14(15)17(23)16(19(21)25)18(24)20-12-6-5-7-13(22)11-12/h3-9,11,22-23H,2,10H2,1H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3232 kcal/mol

Physical Properties
Molecular Weight: 338.363 g/mol	logS: -3.95633	SlogP: 3.0566	Reactive groups: 0

Topological Properties
Globularity: 0.0221796	Sterimol/B1: 2.282	Sterimol/B2: 2.6105	Sterimol/B3: 3.00076
Sterimol/B4: 9.05482	Sterimol/L: 16.2018

Surface and Volume Properties
Accessible surface: 580.497	Positive charged surface: 345.781	Negative charged surface: 234.716	Volume: 316.25
Hydrophobic surface: 415.341	Hydrophilic surface: 165.156

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.