MMsINC Database Search


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MMsINC code: MMs00996573

Type: Tautomer
Formula: C₁₉H₂₁FN₂

SMILES:

Fc1ccccc1Cn1c2c(nc1CCCCC)cccc2

InChI:

InChI=1/C19H21FN2/c1-2-3-4-13-19-21-17-11-7-8-12-18(17)22(19)14-15-9-5-6-10-16(15)20/h5-12H,2-4,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8673 kcal/mol

Physical Properties
Molecular Weight: 296.389 g/mol	logS: -5.50119	SlogP: 5.22277	Reactive groups: 0

Topological Properties
Globularity: 0.0814814	Sterimol/B1: 3.36686	Sterimol/B2: 3.6287	Sterimol/B3: 5.6001
Sterimol/B4: 6.7033	Sterimol/L: 14.9244

Surface and Volume Properties
Accessible surface: 555.304	Positive charged surface: 350.935	Negative charged surface: 204.369	Volume: 308.25
Hydrophobic surface: 499.947	Hydrophilic surface: 55.357

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs00996572
CHEMDIV-ZINC05545685