MMsINC Database Search


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

MMsINC code: MMs02802444

Type: Neutral
Formula: C₁₉H₂₃N₃O₃

SMILES:

O(C)c1c(OC)cc(cc1OC)CNc1n2c(nc1CC)C=CC=C2

InChI:

InChI=1/C19H23N3O3/c1-5-14-19(22-9-7-6-8-17(22)21-14)20-12-13-10-15(23-2)18(25-4)16(11-13)24-3/h6-11,20H,5,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.837 kcal/mol

Physical Properties
Molecular Weight: 341.411 g/mol	logS: -3.15764	SlogP: 3.84727	Reactive groups: 0

Topological Properties
Globularity: 0.221447	Sterimol/B1: 2.24916	Sterimol/B2: 3.2813	Sterimol/B3: 6.13354
Sterimol/B4: 7.84782	Sterimol/L: 16.4486

Surface and Volume Properties
Accessible surface: 627.226	Positive charged surface: 476.154	Negative charged surface: 151.072	Volume: 336.875
Hydrophobic surface: 558.357	Hydrophilic surface: 68.869

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.