MMsINC Database Search


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MMsINC code: MMs02614223

Type: Neutral
Formula: C₂₅H₂₃FN₄

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N(CC)CC)c1)-c1ccccc1

InChI:

InChI=1/C25H23FN4/c1-3-30(4-2)24-15-23(28-25(29-24)19-8-6-5-7-9-19)21-14-20(16-27-17-21)18-10-12-22(26)13-11-18/h5-17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2286 kcal/mol

Physical Properties
Molecular Weight: 398.485 g/mol	logS: -7.72489	SlogP: 5.8579	Reactive groups: 0

Topological Properties
Globularity: 0.0226806	Sterimol/B1: 2.0853	Sterimol/B2: 2.5673	Sterimol/B3: 4.5207
Sterimol/B4: 11.5713	Sterimol/L: 17.9027

Surface and Volume Properties
Accessible surface: 688.665	Positive charged surface: 391.785	Negative charged surface: 274.167	Volume: 398.125
Hydrophobic surface: 587.265	Hydrophilic surface: 101.4

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.