MMsINC Database Search


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

MMsINC code: MMs00135224

Type: Neutral
Formula: C₁₈H₂₀N₂O₃

SMILES:

O(CC(O)Cn1c2c(nc1C)cccc2)c1ccccc1OC

InChI:

InChI=1/C18H20N2O3/c1-13-19-15-7-3-4-8-16(15)20(13)11-14(21)12-23-18-10-6-5-9-17(18)22-2/h3-10,14,21H,11-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9017 kcal/mol

Physical Properties
Molecular Weight: 312.369 g/mol	logS: -3.38344	SlogP: 3.05962	Reactive groups: 0

Topological Properties
Globularity: 0.114532	Sterimol/B1: 2.13128	Sterimol/B2: 3.54245	Sterimol/B3: 5.59043
Sterimol/B4: 7.80977	Sterimol/L: 16.4146

Surface and Volume Properties
Accessible surface: 582.144	Positive charged surface: 377.605	Negative charged surface: 204.539	Volume: 309.625
Hydrophobic surface: 513.177	Hydrophilic surface: 68.967

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	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:

Ions/Tautomers related molecules: no related molecules available.