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MMsINC code: MMs00313725

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccccc1COc1c(cccc1OC)CNCc1cccnc1

InChI:

InChI=1/C21H21FN2O2/c1-25-20-10-4-8-17(14-24-13-16-6-5-11-23-12-16)21(20)26-15-18-7-2-3-9-19(18)22/h2-12,24H,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5757 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -3.79878	SlogP: 4.8973	Reactive groups: 0

Topological Properties
Globularity: 0.163086	Sterimol/B1: 2.12839	Sterimol/B2: 4.67122	Sterimol/B3: 5.89065
Sterimol/B4: 9.14306	Sterimol/L: 14.806

Surface and Volume Properties
Accessible surface: 624.055	Positive charged surface: 415.799	Negative charged surface: 208.255	Volume: 346.5
Hydrophobic surface: 580.575	Hydrophilic surface: 43.48

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

MMs00313726
ASINEX-ZINC04168194