MMsINC Database Search


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MMsINC code: MMs01916497

Type: Neutral
Formula: C₂₄H₂₁FN₄O

SMILES:

Fc1ccccc1\C=N\Nc1nc(nc2c1cccc2)-c1ccc(OC(C)C)cc1

InChI:

InChI=1/C24H21FN4O/c1-16(2)30-19-13-11-17(12-14-19)23-27-22-10-6-4-8-20(22)24(28-23)29-26-15-18-7-3-5-9-21(18)25/h3-16H,1-2H3,(H,27,28,29)/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.84 kcal/mol

Physical Properties
Molecular Weight: 400.457 g/mol	logS: -7.75315	SlogP: 5.6691	Reactive groups: 0

Topological Properties
Globularity: 0.0139534	Sterimol/B1: 2.46431	Sterimol/B2: 4.11014	Sterimol/B3: 5.23453
Sterimol/B4: 10.7489	Sterimol/L: 18.0758

Surface and Volume Properties
Accessible surface: 705.864	Positive charged surface: 415.91	Negative charged surface: 277.748	Volume: 388.375
Hydrophobic surface: 585.345	Hydrophilic surface: 120.519

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.