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MMsINC code: MMs00403366

Type: Ionized
Formula: C₂₂H₂₇FN₃O₂+

SMILES:

Fc1ccccc1C(=O)NC1CC[NH+](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)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8171 kcal/mol

Physical Properties
Molecular Weight: 384.475 g/mol	logS: -4.66626	SlogP: 1.49402	Reactive groups: 0

Topological Properties
Globularity: 0.042795	Sterimol/B1: 2.39095	Sterimol/B2: 2.95068	Sterimol/B3: 4.97122
Sterimol/B4: 7.23463	Sterimol/L: 22.0413

Surface and Volume Properties
Accessible surface: 704.639	Positive charged surface: 456.912	Negative charged surface: 247.728	Volume: 384.625
Hydrophobic surface: 598.379	Hydrophilic surface: 106.26

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00403365
ASINEX-ZINC04910153