MMsINC Database Search


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MMsINC code: MMs00812356

Type: Neutral
Formula: C₂₄H₁₉FN₄O

SMILES:

Fc1ccccc1\C=N\Nc1nc(cc(n1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H19FN4O/c1-30-20-13-11-18(12-14-20)23-15-22(17-7-3-2-4-8-17)27-24(28-23)29-26-16-19-9-5-6-10-21(19)25/h2-16H,1H3,(H,27,28,29)/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.006 kcal/mol

Physical Properties
Molecular Weight: 398.441 g/mol	logS: -7.64723	SlogP: 5.4043	Reactive groups: 0

Topological Properties
Globularity: 0.001393	Sterimol/B1: 2.37429	Sterimol/B2: 2.3761	Sterimol/B3: 4.05473
Sterimol/B4: 9.249	Sterimol/L: 20.9405

Surface and Volume Properties
Accessible surface: 694.931	Positive charged surface: 408.277	Negative charged surface: 275.275	Volume: 385
Hydrophobic surface: 599.019	Hydrophilic surface: 95.912

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.