MMsINC Database Search


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MMsINC code: MMs00427414

Type: Neutral
Formula: C₂₁H₂₁FN₂O₂

SMILES:

Fc1ccccc1COc1ccc(cc1OC)CNCc1ncccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2075 kcal/mol

Physical Properties
Molecular Weight: 352.409 g/mol	logS: -3.9517	SlogP: 4.8973	Reactive groups: 0

Topological Properties
Globularity: 0.0711553	Sterimol/B1: 2.28283	Sterimol/B2: 4.15052	Sterimol/B3: 4.47108
Sterimol/B4: 8.31794	Sterimol/L: 19.3803

Surface and Volume Properties
Accessible surface: 665.715	Positive charged surface: 444.925	Negative charged surface: 220.79	Volume: 345
Hydrophobic surface: 618.963	Hydrophilic surface: 46.752

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

MMs00427415
ASINEX-ZINC04998073