MMsINC Database Search


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

MMsINC code: MMs02276564

Type: Neutral
Formula: C₁₈H₁₆N₂O₃

SMILES:

O1c2c(OC1)cc1NC(=CC(=O)c1c2)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H16N2O3/c1-20(2)12-5-3-11(4-6-12)14-8-16(21)13-7-17-18(23-10-22-17)9-15(13)19-14/h3-9H,10H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.48 kcal/mol

Physical Properties
Molecular Weight: 308.337 g/mol	logS: -3.85687	SlogP: 3.1306	Reactive groups: 1

Topological Properties
Globularity: 0.00666319	Sterimol/B1: 2.45965	Sterimol/B2: 2.71351	Sterimol/B3: 4.42596
Sterimol/B4: 4.5106	Sterimol/L: 17.954

Surface and Volume Properties
Accessible surface: 535.941	Positive charged surface: 363.408	Negative charged surface: 172.533	Volume: 288.875
Hydrophobic surface: 428.57	Hydrophilic surface: 107.371

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.