MMsINC Database Search


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

MMsINC code: MMs01606332

Type: Neutral
Formula: C₂₀H₂₃FN₄O

SMILES:

Fc1ccc(cc1)CNC(=O)Cn1c2c(nc1NCCCC)cccc2

InChI:

InChI=1/C20H23FN4O/c1-2-3-12-22-20-24-17-6-4-5-7-18(17)25(20)14-19(26)23-13-15-8-10-16(21)11-9-15/h4-11H,2-3,12-14H2,1H3,(H,22,24)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8939 kcal/mol

Physical Properties
Molecular Weight: 354.429 g/mol	logS: -5.37644	SlogP: 4.2366	Reactive groups: 0

Topological Properties
Globularity: 0.0361709	Sterimol/B1: 1.969	Sterimol/B2: 3.15941	Sterimol/B3: 3.19232
Sterimol/B4: 12.5924	Sterimol/L: 16.6864

Surface and Volume Properties
Accessible surface: 674.582	Positive charged surface: 430.968	Negative charged surface: 243.613	Volume: 350.75
Hydrophobic surface: 569.54	Hydrophilic surface: 105.042

Pharmacophoric Properties
Hydrogen bond donors: 2	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.