MMsINC Database Search


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

MMsINC code: MMs00911060

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1c2c(nc1N1CCC(CC1)C(=O)NCCc1ccc(cc1)C)cccc2

InChI:

InChI=1/C22H25N3O2/c1-16-6-8-17(9-7-16)10-13-23-21(26)18-11-14-25(15-12-18)22-24-19-4-2-3-5-20(19)27-22/h2-9,18H,10-15H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8868 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -5.32876	SlogP: 3.71149	Reactive groups: 0

Topological Properties
Globularity: 0.0199116	Sterimol/B1: 2.85002	Sterimol/B2: 4.00829	Sterimol/B3: 4.21286
Sterimol/B4: 4.32682	Sterimol/L: 23.2709

Surface and Volume Properties
Accessible surface: 677.233	Positive charged surface: 452.324	Negative charged surface: 224.909	Volume: 363.25
Hydrophobic surface: 589.869	Hydrophilic surface: 87.364

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.