MMsINC Database Search


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MMsINC code: MMs00999657

Type: Neutral
Formula: C₂₂H₁₈FN₃O₂

SMILES:

Fc1ccccc1Nc1nc(nc2c1cccc2)-c1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H18FN3O2/c1-27-19-12-11-14(13-20(19)28-2)21-24-17-9-5-3-7-15(17)22(26-21)25-18-10-6-4-8-16(18)23/h3-13H,1-2H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.497 kcal/mol

Physical Properties
Molecular Weight: 375.403 g/mol	logS: -7.1474	SlogP: 5.1967	Reactive groups: 0

Topological Properties
Globularity: 0.0162586	Sterimol/B1: 2.43576	Sterimol/B2: 2.96877	Sterimol/B3: 4.71299
Sterimol/B4: 9.48672	Sterimol/L: 14.5669

Surface and Volume Properties
Accessible surface: 629.272	Positive charged surface: 392.227	Negative charged surface: 225.117	Volume: 347.5
Hydrophobic surface: 570.177	Hydrophilic surface: 59.095

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.