MMsINC Database Search


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

MMsINC code: MMs00213774

Type: Neutral
Formula: C₁₉H₂₅FN₆O₃

SMILES:

Fc1ccc(cc1)-c1nn(nn1)CC(=O)N(CC(=O)NC1CCCCC1)CCO

InChI:

InChI=1/C19H25FN6O3/c20-15-8-6-14(7-9-15)19-22-24-26(23-19)13-18(29)25(10-11-27)12-17(28)21-16-4-2-1-3-5-16/h6-9,16,27H,1-5,10-13H2,(H,21,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0383 kcal/mol

Physical Properties
Molecular Weight: 404.446 g/mol	logS: -3.71786	SlogP: 1.0154	Reactive groups: 0

Topological Properties
Globularity: 0.0583331	Sterimol/B1: 2.82896	Sterimol/B2: 4.45058	Sterimol/B3: 4.70599
Sterimol/B4: 8.41741	Sterimol/L: 18.4283

Surface and Volume Properties
Accessible surface: 694.374	Positive charged surface: 458.048	Negative charged surface: 236.326	Volume: 372
Hydrophobic surface: 527.905	Hydrophilic surface: 166.469

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.