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MMsINC code: MMs01930265

Type: Neutral
Formula: C₂₁H₂₃FN₄O

SMILES:

Fc1ccc(cc1)C(=O)Nc1cc2nc(n(c2cc1)C)CCN1CCCC1

InChI:

InChI=1/C21H23FN4O/c1-25-19-9-8-17(23-21(27)15-4-6-16(22)7-5-15)14-18(19)24-20(25)10-13-26-11-2-3-12-26/h4-9,14H,2-3,10-13H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9768 kcal/mol

Physical Properties
Molecular Weight: 366.44 g/mol	logS: -4.28068	SlogP: 3.96217	Reactive groups: 0

Topological Properties
Globularity: 0.0221177	Sterimol/B1: 2.29267	Sterimol/B2: 3.31756	Sterimol/B3: 3.43505
Sterimol/B4: 7.61834	Sterimol/L: 21.412

Surface and Volume Properties
Accessible surface: 656.746	Positive charged surface: 440.316	Negative charged surface: 216.429	Volume: 355.625
Hydrophobic surface: 592.462	Hydrophilic surface: 64.284

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01930266
IBS-ZINC05206978