MMsINC Database Search


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MMsINC code: MMs02613601

Type: Neutral
Formula: C₂₅H₂₁FN₄O

SMILES:

Fc1ccc(cc1)-c1cc(cnc1)-c1nc(nc(N2CCOCC2)c1)-c1ccccc1

InChI:

InChI=1/C25H21FN4O/c26-22-8-6-18(7-9-22)20-14-21(17-27-16-20)23-15-24(30-10-12-31-13-11-30)29-25(28-23)19-4-2-1-3-5-19/h1-9,14-17H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.068 kcal/mol

Physical Properties
Molecular Weight: 412.468 g/mol	logS: -7.36195	SlogP: 4.8483	Reactive groups: 0

Topological Properties
Globularity: 0.0127188	Sterimol/B1: 2.56241	Sterimol/B2: 3.04784	Sterimol/B3: 3.06439
Sterimol/B4: 10.9399	Sterimol/L: 18.5234

Surface and Volume Properties
Accessible surface: 679.105	Positive charged surface: 404.029	Negative charged surface: 252.933	Volume: 392
Hydrophobic surface: 613.843	Hydrophilic surface: 65.262

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 0

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Ions/Tautomers related molecules: no related molecules available.