MMsINC Database Search


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

MMsINC code: MMs01744960

Type: Neutral
Formula: C₂₂H₁₉N₃O

SMILES:

O(c1c(cc(cc1C)C)C)c1nc(nc2c1cccc2)-c1ccncc1

InChI:

InChI=1/C22H19N3O/c1-14-12-15(2)20(16(3)13-14)26-22-18-6-4-5-7-19(18)24-21(25-22)17-8-10-23-11-9-17/h4-13H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3811 kcal/mol

Physical Properties
Molecular Weight: 341.414 g/mol	logS: -6.45077	SlogP: 5.40936	Reactive groups: 0

Topological Properties
Globularity: 0.179254	Sterimol/B1: 4.75029	Sterimol/B2: 4.75112	Sterimol/B3: 5.48399
Sterimol/B4: 7.33677	Sterimol/L: 15.0518

Surface and Volume Properties
Accessible surface: 601.158	Positive charged surface: 378.236	Negative charged surface: 212.927	Volume: 343.125
Hydrophobic surface: 565.965	Hydrophilic surface: 35.193

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.