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MMsINC code: MMs00313727

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccc(cc1)COc1c(cccc1OC)CNCc1cccnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8751 kcal/mol

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

Topological Properties
Globularity: 0.161904	Sterimol/B1: 2.44287	Sterimol/B2: 4.85478	Sterimol/B3: 5.56861
Sterimol/B4: 9.16273	Sterimol/L: 14.7757

Surface and Volume Properties
Accessible surface: 622.149	Positive charged surface: 415.441	Negative charged surface: 206.707	Volume: 346.375
Hydrophobic surface: 571.742	Hydrophilic surface: 50.407

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

MMs00313728
ASINEX-ZINC04168195