MMsINC Database Search


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MMsINC code: MMs02614537

Type: Neutral
Formula: C₂₃H₁₉FN₄

SMILES:

Fc1ccc(cc1)-c1nc(nc(NC(C)c2ccccc2)c1)-c1cccnc1

InChI:

InChI=1/C23H19FN4/c1-16(17-6-3-2-4-7-17)26-22-14-21(18-9-11-20(24)12-10-18)27-23(28-22)19-8-5-13-25-15-19/h2-16H,1H3,(H,26,27,28)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0292 kcal/mol

Physical Properties
Molecular Weight: 370.431 g/mol	logS: -6.60825	SlogP: 5.6133	Reactive groups: 0

Topological Properties
Globularity: 0.0462997	Sterimol/B1: 2.12176	Sterimol/B2: 5.21402	Sterimol/B3: 6.64874
Sterimol/B4: 8.30793	Sterimol/L: 15.7107

Surface and Volume Properties
Accessible surface: 650.08	Positive charged surface: 365.119	Negative charged surface: 273.579	Volume: 359.75
Hydrophobic surface: 569.343	Hydrophilic surface: 80.737

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.