MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00845639

Type: Neutral
Formula: C₂₀H₂₁FN₄

SMILES:

Fc1cnc(nc1Nc1ccc(cc1C)C)Nc1ccc(cc1C)C

InChI:

InChI=1/C20H21FN4/c1-12-5-7-17(14(3)9-12)23-19-16(21)11-22-20(25-19)24-18-8-6-13(2)10-15(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)=87.0959 kcal/mol

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

Topological Properties
Globularity: 0.0412956	Sterimol/B1: 2.11652	Sterimol/B2: 2.43384	Sterimol/B3: 4.3603
Sterimol/B4: 8.90729	Sterimol/L: 16.9753

Surface and Volume Properties
Accessible surface: 615.883	Positive charged surface: 392.222	Negative charged surface: 223.661	Volume: 333.625
Hydrophobic surface: 576.901	Hydrophilic surface: 38.982

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.