MMsINC Database Search


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MMsINC code: MMs02614517

Type: Neutral
Formula: C₂₄H₂₀FN₃

SMILES:

Fc1ccc(cc1)-c1nc(nc(NC(C)c2ccccc2)c1)-c1ccccc1

InChI:

InChI=1/C24H20FN3/c1-17(18-8-4-2-5-9-18)26-23-16-22(19-12-14-21(25)15-13-19)27-24(28-23)20-10-6-3-7-11-20/h2-17H,1H3,(H,26,27,28)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.183 kcal/mol

Physical Properties
Molecular Weight: 369.443 g/mol	logS: -7.86639	SlogP: 6.2183	Reactive groups: 0

Topological Properties
Globularity: 0.0440319	Sterimol/B1: 2.12306	Sterimol/B2: 5.22717	Sterimol/B3: 7.08529
Sterimol/B4: 7.92866	Sterimol/L: 16.5475

Surface and Volume Properties
Accessible surface: 663.611	Positive charged surface: 337.017	Negative charged surface: 315.212	Volume: 365.5
Hydrophobic surface: 597.936	Hydrophilic surface: 65.675

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.