MMsINC Database Search


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

MMsINC code: MMs03411181

Type: Neutral
Formula: C₂₂H₁₈FN₅O

SMILES:

Fc1cc2c([nH]cc2-c2nc3N(c4ncccc4C(=O)N(c3cc2)C)CC)cc1

InChI:

InChI=1/C22H18FN5O/c1-3-28-20-14(5-4-10-24-20)22(29)27(2)19-9-8-18(26-21(19)28)16-12-25-17-7-6-13(23)11-15(16)17/h4-12,25H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.254 kcal/mol

Physical Properties
Molecular Weight: 387.418 g/mol	logS: -4.76816	SlogP: 4.512	Reactive groups: 0

Topological Properties
Globularity: 0.155088	Sterimol/B1: 2.4454	Sterimol/B2: 4.68865	Sterimol/B3: 6.11875
Sterimol/B4: 7.32114	Sterimol/L: 15.06

Surface and Volume Properties
Accessible surface: 606.331	Positive charged surface: 360.97	Negative charged surface: 239.612	Volume: 356.75
Hydrophobic surface: 484.929	Hydrophilic surface: 121.402

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: 0	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.