MMsINC Database Search


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

MMsINC code: MMs00946335

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O1c2cc(Nc3n4C=C(C=Cc4nc3-c3ccc(cc3)C)C)ccc2OC1

InChI:

InChI=1/C22H19N3O2/c1-14-3-6-16(7-4-14)21-22(25-12-15(2)5-10-20(25)24-21)23-17-8-9-18-19(11-17)27-13-26-18/h3-12,23H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.035 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.38845	SlogP: 5.21842	Reactive groups: 0

Topological Properties
Globularity: 0.063752	Sterimol/B1: 3.56963	Sterimol/B2: 3.96949	Sterimol/B3: 7.02528
Sterimol/B4: 7.22993	Sterimol/L: 15.2589

Surface and Volume Properties
Accessible surface: 617.269	Positive charged surface: 381.432	Negative charged surface: 235.837	Volume: 345
Hydrophobic surface: 533.711	Hydrophilic surface: 83.558

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.