MMsINC Database Search


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

MMsINC code: MMs01174018

Type: Neutral
Formula: C₂₃H₂₁FN₄O

SMILES:

Fc1ccc(-n2nc(cc2C(=O)Nc2cc(C)c(cc2)C)-c2n(ccc2)C)cc1

InChI:

InChI=1/C23H21FN4O/c1-15-6-9-18(13-16(15)2)25-23(29)22-14-20(21-5-4-12-27(21)3)26-28(22)19-10-7-17(24)8-11-19/h4-14H,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.491 kcal/mol

Physical Properties
Molecular Weight: 388.446 g/mol	logS: -5.60573	SlogP: 5.24524	Reactive groups: 0

Topological Properties
Globularity: 0.028469	Sterimol/B1: 3.10291	Sterimol/B2: 3.17899	Sterimol/B3: 5.6702
Sterimol/B4: 8.57125	Sterimol/L: 17.6821

Surface and Volume Properties
Accessible surface: 668.793	Positive charged surface: 370.5	Negative charged surface: 298.293	Volume: 371.875
Hydrophobic surface: 600.088	Hydrophilic surface: 68.705

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.