MMsINC Database Search


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

MMsINC code: MMs00373412

Type: Neutral
Formula: C₂₀H₁₉FN₄O

SMILES:

Fc1ccc(cc1)C1n2ncnc2N(C(=O)C)C(C1)c1ccc(cc1)C

InChI:

InChI=1/C20H19FN4O/c1-13-3-5-15(6-4-13)18-11-19(16-7-9-17(21)10-8-16)25-20(22-12-23-25)24(18)14(2)26/h3-10,12,18-19H,11H2,1-2H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115 kcal/mol

Physical Properties
Molecular Weight: 350.397 g/mol	logS: -5.2379	SlogP: 4.00392	Reactive groups: 0

Topological Properties
Globularity: 0.222043	Sterimol/B1: 2.46268	Sterimol/B2: 4.4101	Sterimol/B3: 5.24423
Sterimol/B4: 9.10979	Sterimol/L: 14.8999

Surface and Volume Properties
Accessible surface: 584.074	Positive charged surface: 333.992	Negative charged surface: 250.082	Volume: 329.125
Hydrophobic surface: 486.795	Hydrophilic surface: 97.279

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.