MMsINC Database Search


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

MMsINC code: MMs00639138

Type: Neutral
Formula: C₂₂H₁₉N₃O₂

SMILES:

Oc1ccccc1C(=O)N\N=C\c1cc2c3c(n(c2cc1)CC)cccc3

InChI:

InChI=1/C22H19N3O2/c1-2-25-19-9-5-3-7-16(19)18-13-15(11-12-20(18)25)14-23-24-22(27)17-8-4-6-10-21(17)26/h3-14,26H,2H2,1H3,(H,24,27)/b23-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.918 kcal/mol

Physical Properties
Molecular Weight: 357.413 g/mol	logS: -5.534	SlogP: 4.5503	Reactive groups: 0

Topological Properties
Globularity: 0.00752563	Sterimol/B1: 2.06089	Sterimol/B2: 2.44496	Sterimol/B3: 3.43987
Sterimol/B4: 8.29596	Sterimol/L: 20.126

Surface and Volume Properties
Accessible surface: 637.946	Positive charged surface: 367.616	Negative charged surface: 260.458	Volume: 349.125
Hydrophobic surface: 502.492	Hydrophilic surface: 135.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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.