MMsINC Database Search


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

MMsINC code: MMs02610257

Type: Neutral
Formula: C₂₁H₂₁FN₄O

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCC(O)CC2)c1)C

InChI:

InChI=1/C21H21FN4O/c1-14-24-20(11-21(25-14)26-8-6-19(27)7-9-26)17-10-16(12-23-13-17)15-2-4-18(22)5-3-15/h2-5,10-13,19,27H,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.42 kcal/mol

Physical Properties
Molecular Weight: 364.424 g/mol	logS: -4.72694	SlogP: 3.61422	Reactive groups: 0

Topological Properties
Globularity: 0.0151395	Sterimol/B1: 2.00632	Sterimol/B2: 2.97365	Sterimol/B3: 3.23158
Sterimol/B4: 8.48206	Sterimol/L: 19.7034

Surface and Volume Properties
Accessible surface: 629.178	Positive charged surface: 404.084	Negative charged surface: 208.881	Volume: 347.75
Hydrophobic surface: 522.96	Hydrophilic surface: 106.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.