MMsINC Database Search


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MMsINC code: MMs00849690

Type: Neutral
Formula: C₂₀H₂₁FN₄

SMILES:

Fc1cnc(nc1Nc1cccc(C)c1C)Nc1cccc(C)c1C

InChI:

InChI=1/C20H21FN4/c1-12-7-5-9-17(14(12)3)23-19-16(21)11-22-20(25-19)24-18-10-6-8-13(2)15(18)4/h5-11H,1-4H3,(H2,22,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.661 kcal/mol

Physical Properties
Molecular Weight: 336.414 g/mol	logS: -6.00514	SlogP: 5.33658	Reactive groups: 0

Topological Properties
Globularity: 0.0234979	Sterimol/B1: 2.33185	Sterimol/B2: 3.33256	Sterimol/B3: 3.39204
Sterimol/B4: 7.23523	Sterimol/L: 17.1357

Surface and Volume Properties
Accessible surface: 594.642	Positive charged surface: 369.862	Negative charged surface: 224.78	Volume: 330.875
Hydrophobic surface: 554.825	Hydrophilic surface: 39.817

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.