MMsINC Database Search


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MMsINC code: MMs01208853

Type: Neutral
Formula: C₂₄H₂₁FN₄O₂

SMILES:

Fc1cc(ccc1)-c1nc(OCC)nn1-c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C24H21FN4O2/c1-3-31-24-27-22(18-5-4-6-19(25)15-18)29(28-24)21-13-11-20(12-14-21)26-23(30)17-9-7-16(2)8-10-17/h4-15H,3H2,1-2H3,(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.578 kcal/mol

Physical Properties
Molecular Weight: 416.456 g/mol	logS: -8.10513	SlogP: 5.03282	Reactive groups: 0

Topological Properties
Globularity: 0.0348575	Sterimol/B1: 2.17351	Sterimol/B2: 3.41201	Sterimol/B3: 3.79976
Sterimol/B4: 9.62406	Sterimol/L: 21.9718

Surface and Volume Properties
Accessible surface: 713.406	Positive charged surface: 405.968	Negative charged surface: 307.438	Volume: 393
Hydrophobic surface: 606.544	Hydrophilic surface: 106.862

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.