MMsINC Database Search


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

MMsINC code: MMs00179493

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C)c1cc(cc(OC)c1O)C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C19H19N3O3/c1-11-8-15-13-6-4-5-7-14(13)20-19(22(15)21-11)12-9-16(24-2)18(23)17(10-12)25-3/h4-10,19-20,23H,1-3H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.362 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -3.75624	SlogP: 3.64922	Reactive groups: 0

Topological Properties
Globularity: 0.22498	Sterimol/B1: 2.10847	Sterimol/B2: 2.75174	Sterimol/B3: 5.47427
Sterimol/B4: 10.3231	Sterimol/L: 14.3709

Surface and Volume Properties
Accessible surface: 562.077	Positive charged surface: 405.82	Negative charged surface: 156.257	Volume: 320.375
Hydrophobic surface: 455.022	Hydrophilic surface: 107.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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.