MMsINC Database Search


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

MMsINC code: MMs02053695

Type: Neutral
Formula: C₁₉H₁₈N₂O₃

SMILES:

O1CCCOc2c1cc(cc2)-c1nn(cc1CO)-c1ccccc1

InChI:

InChI=1/C19H18N2O3/c22-13-15-12-21(16-5-2-1-3-6-16)20-19(15)14-7-8-17-18(11-14)24-10-4-9-23-17/h1-3,5-8,11-12,22H,4,9-10,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8425 kcal/mol

Physical Properties
Molecular Weight: 322.364 g/mol	logS: -4.15636	SlogP: 3.4593	Reactive groups: 0

Topological Properties
Globularity: 0.0339219	Sterimol/B1: 3.18466	Sterimol/B2: 3.26664	Sterimol/B3: 3.31151
Sterimol/B4: 8.12087	Sterimol/L: 17.0329

Surface and Volume Properties
Accessible surface: 570.537	Positive charged surface: 360.704	Negative charged surface: 209.833	Volume: 308.875
Hydrophobic surface: 465.828	Hydrophilic surface: 104.709

Pharmacophoric Properties
Hydrogen bond donors: 1	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.