MMsINC Database Search


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MMsINC code: MMs00893491

Type: Neutral
Formula: C₂₂H₂₂FN₃O₃

SMILES:

Fc1ccc(cc1)-c1n(CC(=O)NCc2ncccc2)c(C)c(c1)C(OCC)=O

InChI:

InChI=1/C22H22FN3O3/c1-3-29-22(28)19-12-20(16-7-9-17(23)10-8-16)26(15(19)2)14-21(27)25-13-18-6-4-5-11-24-18/h4-12H,3,13-14H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.126 kcal/mol

Physical Properties
Molecular Weight: 395.434 g/mol	logS: -4.26985	SlogP: 4.02352	Reactive groups: 0

Topological Properties
Globularity: 0.0360695	Sterimol/B1: 2.44165	Sterimol/B2: 3.85556	Sterimol/B3: 4.52259
Sterimol/B4: 8.5566	Sterimol/L: 20.1299

Surface and Volume Properties
Accessible surface: 693.486	Positive charged surface: 429.164	Negative charged surface: 264.323	Volume: 374.75
Hydrophobic surface: 579.935	Hydrophilic surface: 113.551

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