MMsINC Database Search


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

MMsINC code: MMs00900251

Type: Neutral
Formula: C₂₅H₁₉FN₄

SMILES:

Fc1ccc(-n2cc(c3c2ncnc3Nc2ccc(cc2)C)-c2ccccc2)cc1

InChI:

InChI=1/C25H19FN4/c1-17-7-11-20(12-8-17)29-24-23-22(18-5-3-2-4-6-18)15-30(25(23)28-16-27-24)21-13-9-19(26)10-14-21/h2-16H,1H3,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.883 kcal/mol

Physical Properties
Molecular Weight: 394.453 g/mol	logS: -8.65943	SlogP: 6.27862	Reactive groups: 0

Topological Properties
Globularity: 0.0460274	Sterimol/B1: 3.17232	Sterimol/B2: 3.21932	Sterimol/B3: 3.2708
Sterimol/B4: 9.39156	Sterimol/L: 18.5086

Surface and Volume Properties
Accessible surface: 662.89	Positive charged surface: 377.471	Negative charged surface: 280.689	Volume: 381.25
Hydrophobic surface: 605.403	Hydrophilic surface: 57.487

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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.