MMsINC Database Search


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

MMsINC code: MMs00643216

Type: Neutral
Formula: C₂₂H₂₃N₃O₂

SMILES:

O(C)c1cc(ccc1OC)-c1nc(nc(c1)-c1ccccc1)N1CCCC1

InChI:

InChI=1/C22H23N3O2/c1-26-20-11-10-17(14-21(20)27-2)19-15-18(16-8-4-3-5-9-16)23-22(24-19)25-12-6-7-13-25/h3-5,8-11,14-15H,6-7,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.031 kcal/mol

Physical Properties
Molecular Weight: 361.445 g/mol	logS: -6.26039	SlogP: 4.428	Reactive groups: 0

Topological Properties
Globularity: 0.0216927	Sterimol/B1: 2.89395	Sterimol/B2: 3.38971	Sterimol/B3: 5.1947
Sterimol/B4: 8.46187	Sterimol/L: 16.5624

Surface and Volume Properties
Accessible surface: 659.384	Positive charged surface: 458.836	Negative charged surface: 189.175	Volume: 360.375
Hydrophobic surface: 590.351	Hydrophilic surface: 69.033

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.