MMsINC Database Search


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

MMsINC code: MMs00429990

Type: Neutral
Formula: C₂₁H₂₀FN₃O₂

SMILES:

Fc1ccc(cc1)CN1C=C(C=C(NC(=O)NCc2ccccc2)C1=O)C

InChI:

InChI=1/C21H20FN3O2/c1-15-11-19(24-21(27)23-12-16-5-3-2-4-6-16)20(26)25(13-15)14-17-7-9-18(22)10-8-17/h2-11,13H,12,14H2,1H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.958 kcal/mol

Physical Properties
Molecular Weight: 365.408 g/mol	logS: -4.51142	SlogP: 3.9878	Reactive groups: 0

Topological Properties
Globularity: 0.0473007	Sterimol/B1: 2.09083	Sterimol/B2: 2.70675	Sterimol/B3: 4.42097
Sterimol/B4: 9.71962	Sterimol/L: 18.5278

Surface and Volume Properties
Accessible surface: 655.452	Positive charged surface: 382.144	Negative charged surface: 273.309	Volume: 351.875
Hydrophobic surface: 557.203	Hydrophilic surface: 98.249

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