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MMsINC code: MMs01022413

Type: Neutral
Formula: C₂₁H₂₂FN₃O₂

SMILES:

Fc1cc2N(CC(=O)NCCC=3CCCCC=3)C(=O)c3n(-c2cc1)ccc3

InChI:

InChI=1/C21H22FN3O2/c22-16-8-9-17-19(13-16)25(21(27)18-7-4-12-24(17)18)14-20(26)23-11-10-15-5-2-1-3-6-15/h4-5,7-9,12-13H,1-3,6,10-11,14H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.3931 kcal/mol

Physical Properties
Molecular Weight: 367.424 g/mol	logS: -4.35229	SlogP: 3.5833	Reactive groups: 0

Topological Properties
Globularity: 0.0637905	Sterimol/B1: 2.46285	Sterimol/B2: 2.92288	Sterimol/B3: 5.08257
Sterimol/B4: 8.34442	Sterimol/L: 17.7431

Surface and Volume Properties
Accessible surface: 632.973	Positive charged surface: 379.107	Negative charged surface: 253.866	Volume: 348.25
Hydrophobic surface: 517.845	Hydrophilic surface: 115.128

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.