MMsINC Database Search


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

MMsINC code: MMs00135773

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C17H18N2O3/c1-19-13-8-6-5-7-12(13)18-17(19)11-9-14(20-2)16(22-4)15(10-11)21-3/h5-10H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8567 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.53539	SlogP: 3.6253	Reactive groups: 0

Topological Properties
Globularity: 0.0430975	Sterimol/B1: 2.16359	Sterimol/B2: 3.81157	Sterimol/B3: 3.83696
Sterimol/B4: 7.96303	Sterimol/L: 15.8905

Surface and Volume Properties
Accessible surface: 544.169	Positive charged surface: 417.85	Negative charged surface: 126.32	Volume: 289.125
Hydrophobic surface: 504.373	Hydrophilic surface: 39.796

Pharmacophoric Properties
Hydrogen bond donors: 0	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.