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MMsINC code: MMs00403365

Type: Neutral
Formula: C₂₂H₂₆FN₃O₂

SMILES:

Fc1ccccc1C(=O)NC1CCN(CC1)CC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C22H26FN3O2/c1-16-6-8-17(9-7-16)14-24-21(27)15-26-12-10-18(11-13-26)25-22(28)19-4-2-3-5-20(19)23/h2-9,18H,10-15H2,1H3,(H,24,27)(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7293 kcal/mol

Physical Properties
Molecular Weight: 383.467 g/mol	logS: -4.69065	SlogP: 2.91112	Reactive groups: 0

Topological Properties
Globularity: 0.0307128	Sterimol/B1: 3.46076	Sterimol/B2: 3.71992	Sterimol/B3: 3.91229
Sterimol/B4: 4.57908	Sterimol/L: 23.536

Surface and Volume Properties
Accessible surface: 703.818	Positive charged surface: 456.712	Negative charged surface: 247.106	Volume: 375.625
Hydrophobic surface: 621.368	Hydrophilic surface: 82.45

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00403366
ASINEX-ZINC04910153