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MMsINC code: MMs00316666

Type: Neutral
Formula: C₂₂H₂₅FN₄O₃

SMILES:

Fc1ccc(NC(=O)C(=O)NCCN2CCN(CC2)C(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C22H25FN4O3/c1-16-3-2-4-17(15-16)22(30)27-13-11-26(12-14-27)10-9-24-20(28)21(29)25-19-7-5-18(23)6-8-19/h2-8,15H,9-14H2,1H3,(H,24,28)(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.349 kcal/mol

Physical Properties
Molecular Weight: 412.465 g/mol	logS: -4.40965	SlogP: 1.64682	Reactive groups: 0

Topological Properties
Globularity: 0.0274407	Sterimol/B1: 2.12373	Sterimol/B2: 2.5129	Sterimol/B3: 4.99308
Sterimol/B4: 8.51855	Sterimol/L: 22.0042

Surface and Volume Properties
Accessible surface: 712.593	Positive charged surface: 451.977	Negative charged surface: 260.616	Volume: 386.625
Hydrophobic surface: 580.65	Hydrophilic surface: 131.943

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules

MMs00316667
ASINEX-ZINC04190300