MMsINC Database Search


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MMsINC code: MMs02737475

Type: Neutral
Formula: C₂₂H₁₈FN₃O

SMILES:

Fc1ccccc1-c1nc(NCc2ccccc2OC)c2c(n1)cccc2

InChI:

InChI=1/C22H18FN3O/c1-27-20-13-7-2-8-15(20)14-24-21-17-10-4-6-12-19(17)25-22(26-21)16-9-3-5-11-18(16)23/h2-13H,14H2,1H3,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0027 kcal/mol

Physical Properties
Molecular Weight: 359.404 g/mol	logS: -7.04106	SlogP: 5.323	Reactive groups: 0

Topological Properties
Globularity: 0.114353	Sterimol/B1: 2.40232	Sterimol/B2: 5.53658	Sterimol/B3: 7.27267
Sterimol/B4: 7.59843	Sterimol/L: 16.5324

Surface and Volume Properties
Accessible surface: 633.571	Positive charged surface: 385.909	Negative charged surface: 236.586	Volume: 344.125
Hydrophobic surface: 588.309	Hydrophilic surface: 45.262

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.