MMsINC Database Search


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

MMsINC code: MMs01778123

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

Oc1ccccc1-c1nc(N2CCC(CC2)Cc2ccccc2)c2c(n1)cccc2

InChI:

InChI=1/C26H25N3O/c30-24-13-7-5-11-22(24)25-27-23-12-6-4-10-21(23)26(28-25)29-16-14-20(15-17-29)18-19-8-2-1-3-9-19/h1-13,20,30H,14-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.693 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.46833	SlogP: 5.46147	Reactive groups: 0

Topological Properties
Globularity: 0.0804883	Sterimol/B1: 2.79263	Sterimol/B2: 5.24131	Sterimol/B3: 6.05909
Sterimol/B4: 8.49857	Sterimol/L: 16.9239

Surface and Volume Properties
Accessible surface: 678.959	Positive charged surface: 422.412	Negative charged surface: 247.689	Volume: 399.625
Hydrophobic surface: 611.886	Hydrophilic surface: 67.073

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.