MMsINC Database Search


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

MMsINC code: MMs01137562

Type: Neutral
Formula: C₂₄H₂₆FN₃O

SMILES:

Fc1ccc(-n2c(cc(C(=O)NCCN3CCCC3)c2C)-c2ccccc2)cc1

InChI:

InChI=1/C24H26FN3O/c1-18-22(24(29)26-13-16-27-14-5-6-15-27)17-23(19-7-3-2-4-8-19)28(18)21-11-9-20(25)10-12-21/h2-4,7-12,17H,5-6,13-16H2,1H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.719 kcal/mol

Physical Properties
Molecular Weight: 391.49 g/mol	logS: -5.14592	SlogP: 4.41742	Reactive groups: 0

Topological Properties
Globularity: 0.031404	Sterimol/B1: 1.969	Sterimol/B2: 3.09279	Sterimol/B3: 3.67548
Sterimol/B4: 9.62493	Sterimol/L: 19.4387

Surface and Volume Properties
Accessible surface: 685.281	Positive charged surface: 441.651	Negative charged surface: 243.63	Volume: 390.5
Hydrophobic surface: 638.024	Hydrophilic surface: 47.257

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

MMs01137563
COMGENEX-ZINC04417872