MMsINC Database Search


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MMsINC code: MMs00917430

Type: Neutral
Formula: C₂₂H₂₀FN₃O

SMILES:

Fc1ccccc1Cn1c2c(nc1CNc1ccccc1OC)cccc2

InChI:

InChI=1/C22H20FN3O/c1-27-21-13-7-5-11-19(21)24-14-22-25-18-10-4-6-12-20(18)26(22)15-16-8-2-3-9-17(16)23/h2-13,24H,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5093 kcal/mol

Physical Properties
Molecular Weight: 361.42 g/mol	logS: -5.20803	SlogP: 5.3772	Reactive groups: 0

Topological Properties
Globularity: 0.0882647	Sterimol/B1: 2.33922	Sterimol/B2: 3.59761	Sterimol/B3: 5.26019
Sterimol/B4: 8.81071	Sterimol/L: 14.7623

Surface and Volume Properties
Accessible surface: 626.108	Positive charged surface: 389.419	Negative charged surface: 236.69	Volume: 350.5
Hydrophobic surface: 571.511	Hydrophilic surface: 54.597

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.