MMsINC Database Search


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

MMsINC code: MMs02201402

Type: Neutral
Formula: C₂₂H₂₃N₃O

SMILES:

O=C(Nc1cccnc1)c1ccc(cc1)-c1ncc(cc1)CCCCC

InChI:

InChI=1/C22H23N3O/c1-2-3-4-6-17-8-13-21(24-15-17)18-9-11-19(12-10-18)22(26)25-20-7-5-14-23-16-20/h5,7-16H,2-4,6H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.348 kcal/mol

Physical Properties
Molecular Weight: 345.446 g/mol	logS: -5.45512	SlogP: 5.12857	Reactive groups: 0

Topological Properties
Globularity: 0.020932	Sterimol/B1: 2.44085	Sterimol/B2: 3.9008	Sterimol/B3: 3.96293
Sterimol/B4: 4.51278	Sterimol/L: 23.6773

Surface and Volume Properties
Accessible surface: 670.057	Positive charged surface: 449.854	Negative charged surface: 214.611	Volume: 357.75
Hydrophobic surface: 579.489	Hydrophilic surface: 90.568

Pharmacophoric Properties
Hydrogen bond donors: 1	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.