MMsINC Database Search


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

MMsINC code: MMs01805959

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O=C1N(CCNc2ccccc2)C(=Nc2c1cccc2)c1ccccc1

InChI:

InChI=1/C22H19N3O/c26-22-19-13-7-8-14-20(19)24-21(17-9-3-1-4-10-17)25(22)16-15-23-18-11-5-2-6-12-18/h1-14,23H,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2122 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -5.44416	SlogP: 4.3328	Reactive groups: 0

Topological Properties
Globularity: 0.123997	Sterimol/B1: 2.38281	Sterimol/B2: 3.80326	Sterimol/B3: 4.14426
Sterimol/B4: 9.29738	Sterimol/L: 16.6926

Surface and Volume Properties
Accessible surface: 611.756	Positive charged surface: 353.728	Negative charged surface: 258.028	Volume: 341.875
Hydrophobic surface: 554.992	Hydrophilic surface: 56.764

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.