MMsINC Database Search


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MMsINC code: MMs00999783

Type: Neutral
Formula: C₂₃H₂₀FN₃O₂

SMILES:

Fc1cc(Nc2nc(nc3c2cccc3)-c2cc(OC)c(OC)cc2)c(cc1)C

InChI:

InChI=1/C23H20FN3O2/c1-14-8-10-16(24)13-19(14)26-23-17-6-4-5-7-18(17)25-22(27-23)15-9-11-20(28-2)21(12-15)29-3/h4-13H,1-3H3,(H,25,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.291 kcal/mol

Physical Properties
Molecular Weight: 389.43 g/mol	logS: -7.30787	SlogP: 5.50512	Reactive groups: 0

Topological Properties
Globularity: 0.0223818	Sterimol/B1: 2.23186	Sterimol/B2: 3.85363	Sterimol/B3: 5.12884
Sterimol/B4: 9.09402	Sterimol/L: 15.2683

Surface and Volume Properties
Accessible surface: 651.638	Positive charged surface: 413.141	Negative charged surface: 227.387	Volume: 367.625
Hydrophobic surface: 599.278	Hydrophilic surface: 52.36

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.