MMsINC Database Search


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

MMsINC code: MMs00748564

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1ccccc1C1=NCCc2c1cccc2)C1CCCCC1

InChI:

InChI=1/C22H24N2O/c25-22(17-9-2-1-3-10-17)24-20-13-7-6-12-19(20)21-18-11-5-4-8-16(18)14-15-23-21/h4-8,11-13,17H,1-3,9-10,14-15H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.6577 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.79294	SlogP: 4.59887	Reactive groups: 0

Topological Properties
Globularity: 0.224412	Sterimol/B1: 2.85579	Sterimol/B2: 2.91627	Sterimol/B3: 6.82233
Sterimol/B4: 9.59742	Sterimol/L: 13.5064

Surface and Volume Properties
Accessible surface: 591.111	Positive charged surface: 402.921	Negative charged surface: 188.19	Volume: 340.875
Hydrophobic surface: 563.743	Hydrophilic surface: 27.368

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.