MMsINC Database Search


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

MMsINC code: MMs03329331

Type: Neutral
Formula: C₂₂H₁₉FN₄

SMILES:

Fc1ccc(cc1)C(Nc1ccccc1)C(n1nnc2c1cccc2)C=C

InChI:

InChI=1/C22H19FN4/c1-2-20(27-21-11-7-6-10-19(21)25-26-27)22(16-12-14-17(23)15-13-16)24-18-8-4-3-5-9-18/h2-15,20,22,24H,1H2/t20-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.437 kcal/mol

Physical Properties
Molecular Weight: 358.42 g/mol	logS: -5.20058	SlogP: 5.3419	Reactive groups: 0

Topological Properties
Globularity: 0.257982	Sterimol/B1: 2.46379	Sterimol/B2: 4.12764	Sterimol/B3: 7.4926
Sterimol/B4: 8.13102	Sterimol/L: 15.3153

Surface and Volume Properties
Accessible surface: 606.194	Positive charged surface: 312.691	Negative charged surface: 293.503	Volume: 349.5
Hydrophobic surface: 532.358	Hydrophilic surface: 73.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.