MMsINC Database Search


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

MMsINC code: MMs02911614

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O1c2c(C3N(NC(=C3)c3cccnc3)C1c1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H19N3O/c1-15-8-10-16(11-9-15)22-25-20(18-6-2-3-7-21(18)26-22)13-19(24-25)17-5-4-12-23-14-17/h2-14,20,22,24H,1H3/t20-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.138 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -4.26842	SlogP: 4.57462	Reactive groups: 0

Topological Properties
Globularity: 0.136064	Sterimol/B1: 2.22309	Sterimol/B2: 2.24041	Sterimol/B3: 5.59382
Sterimol/B4: 10.423	Sterimol/L: 15.1355

Surface and Volume Properties
Accessible surface: 587.927	Positive charged surface: 360.501	Negative charged surface: 227.426	Volume: 336.75
Hydrophobic surface: 534.766	Hydrophilic surface: 53.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.