MMsINC Database Search


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MMsINC code: MMs01950496

Type: Tautomer
Formula: C₂₂H₁₈FN₃

SMILES:

Fc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(C1)c1ccccc1

InChI:

InChI=1/C22H18FN3/c23-17-12-10-15(11-13-17)19-14-21(16-6-2-1-3-7-16)26-20-9-5-4-8-18(20)24-22(26)25-19/h1-13,19,21H,14H2,(H,24,25)/t19-,21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6384 kcal/mol

Physical Properties
Molecular Weight: 343.405 g/mol	logS: -6.27818	SlogP: 5.5127	Reactive groups: 0

Topological Properties
Globularity: 0.26229	Sterimol/B1: 2.097	Sterimol/B2: 3.99889	Sterimol/B3: 4.69615
Sterimol/B4: 9.13608	Sterimol/L: 13.1688

Surface and Volume Properties
Accessible surface: 562.084	Positive charged surface: 311.477	Negative charged surface: 250.607	Volume: 330
Hydrophobic surface: 503.917	Hydrophilic surface: 58.167

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Parent related molecule:

MMs01950495
IBS-ZINC05460014