MMsINC Database Search


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MMsINC code: MMs01498654

Type: Neutral
Formula: C₂₁H₂₆FN₃O₄

SMILES:

Fc1ccccc1NC(=O)CN(CC(=O)Nc1cc(OCC)c(OCC)cc1)C

InChI:

InChI=1/C21H26FN3O4/c1-4-28-18-11-10-15(12-19(18)29-5-2)23-20(26)13-25(3)14-21(27)24-17-9-7-6-8-16(17)22/h6-12H,4-5,13-14H2,1-3H3,(H,23,26)(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.314 kcal/mol

Physical Properties
Molecular Weight: 403.454 g/mol	logS: -4.53145	SlogP: 3.1321	Reactive groups: 0

Topological Properties
Globularity: 0.0173091	Sterimol/B1: 2.57122	Sterimol/B2: 3.12793	Sterimol/B3: 3.36234
Sterimol/B4: 9.34444	Sterimol/L: 21.3411

Surface and Volume Properties
Accessible surface: 729.567	Positive charged surface: 511.167	Negative charged surface: 218.4	Volume: 383.125
Hydrophobic surface: 597.167	Hydrophilic surface: 132.4

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.