MMsINC Database Search


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MMsINC code: MMs00812366

Type: Neutral
Formula: C₂₄H₁₉FN₄O

SMILES:

Fc1ccc(cc1)\C=N\Nc1nc(cc(n1)-c1ccccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C24H19FN4O/c1-30-21-13-9-19(10-14-21)23-15-22(18-5-3-2-4-6-18)27-24(28-23)29-26-16-17-7-11-20(25)12-8-17/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)=103.835 kcal/mol

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

Topological Properties
Globularity: 0.00138341	Sterimol/B1: 2.37454	Sterimol/B2: 2.37458	Sterimol/B3: 4.05023
Sterimol/B4: 9.25234	Sterimol/L: 21.2094

Surface and Volume Properties
Accessible surface: 709.663	Positive charged surface: 395.592	Negative charged surface: 301.567	Volume: 385.125
Hydrophobic surface: 612.83	Hydrophilic surface: 96.833

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.