MMsINC Database Search


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MMsINC code: MMs01070153

Type: Neutral
Formula: C₂₃H₂₁FN₄O₂

SMILES:

Fc1cc(-n2nc(c3c2nc(cc3C(=O)NCc2cc(OC)ccc2)C)C)ccc1

InChI:

InChI=1/C23H21FN4O2/c1-14-10-20(23(29)25-13-16-6-4-9-19(11-16)30-3)21-15(2)27-28(22(21)26-14)18-8-5-7-17(24)12-18/h4-12H,13H2,1-3H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.759 kcal/mol

Physical Properties
Molecular Weight: 404.445 g/mol	logS: -6.25056	SlogP: 4.38144	Reactive groups: 0

Topological Properties
Globularity: 0.0810101	Sterimol/B1: 1.969	Sterimol/B2: 3.74054	Sterimol/B3: 5.37745
Sterimol/B4: 9.13391	Sterimol/L: 20.0515

Surface and Volume Properties
Accessible surface: 693.039	Positive charged surface: 426.677	Negative charged surface: 260.708	Volume: 380
Hydrophobic surface: 635.182	Hydrophilic surface: 57.857

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.