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MMsINC code: MMs00328372

Type: Neutral
Formula: C₂₃H₂₆FN₃O₂

SMILES:

Fc1ccccc1C1(O)CCN(CC1)CC(=O)NCCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H26FN3O2/c24-20-7-3-2-6-19(20)23(29)10-13-27(14-11-23)16-22(28)25-12-9-17-15-26-21-8-4-1-5-18(17)21/h1-8,15,26,29H,9-14,16H2,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5453 kcal/mol

Physical Properties
Molecular Weight: 395.478 g/mol	logS: -4.19299	SlogP: 3.26077	Reactive groups: 0

Topological Properties
Globularity: 0.0543671	Sterimol/B1: 2.72444	Sterimol/B2: 3.19762	Sterimol/B3: 5.55835
Sterimol/B4: 6.0934	Sterimol/L: 20.6868

Surface and Volume Properties
Accessible surface: 685.847	Positive charged surface: 445.365	Negative charged surface: 235.762	Volume: 381.875
Hydrophobic surface: 569.128	Hydrophilic surface: 116.719

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00328373
ASINEX-ZINC04383572