MMsINC Database Search


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

MMsINC code: MMs01191493

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccccc1Cn1c2c(cc1C(=O)Nc1ccccc1)cc(N)cc2

InChI:

InChI=1/C22H18FN3O/c23-19-9-5-4-6-15(19)14-26-20-11-10-17(24)12-16(20)13-21(26)22(27)25-18-7-2-1-3-8-18/h1-13H,14,24H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.664 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -5.47546	SlogP: 4.9296	Reactive groups: 0

Topological Properties
Globularity: 0.0869675	Sterimol/B1: 3.09448	Sterimol/B2: 3.58207	Sterimol/B3: 3.5853
Sterimol/B4: 7.4806	Sterimol/L: 16.9031

Surface and Volume Properties
Accessible surface: 584.215	Positive charged surface: 324.342	Negative charged surface: 254.319	Volume: 340.125
Hydrophobic surface: 480.087	Hydrophilic surface: 104.128

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.