MMsINC Database Search


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MMsINC code: MMs03199952

Type: Neutral
Formula: C₂₃H₂₃FN₄O₃

SMILES:

Fc1ccccc1-c1nn(c(c1)C(=O)N1CCN(CC1)C(=O)C)-c1ccc(OC)cc1

InChI:

InChI=1/C23H23FN4O3/c1-16(29)26-11-13-27(14-12-26)23(30)22-15-21(19-5-3-4-6-20(19)24)25-28(22)17-7-9-18(31-2)10-8-17/h3-10,15H,11-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.747 kcal/mol

Physical Properties
Molecular Weight: 422.46 g/mol	logS: -4.69517	SlogP: 2.9913	Reactive groups: 0

Topological Properties
Globularity: 0.0594229	Sterimol/B1: 2.51544	Sterimol/B2: 3.44239	Sterimol/B3: 4.63384
Sterimol/B4: 12.307	Sterimol/L: 16.2231

Surface and Volume Properties
Accessible surface: 690.639	Positive charged surface: 443.572	Negative charged surface: 247.067	Volume: 391.625
Hydrophobic surface: 599.334	Hydrophilic surface: 91.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.