MMsINC Database Search


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

MMsINC code: MMs03649649

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

O(C)c1cc2c(cc1C(=O)N\N=C\c1c3c(n(c1)C)cccc3)cccc2

InChI:

InChI=1/C22H19N3O2/c1-25-14-17(18-9-5-6-10-20(18)25)13-23-24-22(26)19-11-15-7-3-4-8-16(15)12-21(19)27-2/h3-14H,1-2H3,(H,24,26)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.475 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.65032	SlogP: 4.4632	Reactive groups: 0

Topological Properties
Globularity: 0.00280404	Sterimol/B1: 2.37998	Sterimol/B2: 2.51261	Sterimol/B3: 3.15038
Sterimol/B4: 8.22077	Sterimol/L: 18.8505

Surface and Volume Properties
Accessible surface: 647.665	Positive charged surface: 406.229	Negative charged surface: 224.525	Volume: 350.5
Hydrophobic surface: 559.736	Hydrophilic surface: 87.929

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.