MMsINC Database Search


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

MMsINC code: MMs00595339

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(c1)C=CC=C2C)Cc1ccccc1

InChI:

InChI=1/C22H19N3O/c1-16-7-6-12-25-15-20(24-22(16)25)18-10-5-11-19(14-18)23-21(26)13-17-8-3-2-4-9-17/h2-12,14-15H,13H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4271 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.05931	SlogP: 4.61887	Reactive groups: 0

Topological Properties
Globularity: 0.0513413	Sterimol/B1: 2.46451	Sterimol/B2: 2.59012	Sterimol/B3: 4.78635
Sterimol/B4: 10.1641	Sterimol/L: 15.9215

Surface and Volume Properties
Accessible surface: 638.898	Positive charged surface: 372.741	Negative charged surface: 266.157	Volume: 340.375
Hydrophobic surface: 578.677	Hydrophilic surface: 60.221

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.