MMsINC Database Search


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MMsINC code: MMs01938455

Type: Neutral
Formula: C₂₂H₂₅FN₂O₂

SMILES:

Fc1ccccc1COc1ccc2c(cccc2)c1CNCCNCCO

InChI:

InChI=1/C22H25FN2O2/c23-21-8-4-2-6-18(21)16-27-22-10-9-17-5-1-3-7-19(17)20(22)15-25-12-11-24-13-14-26/h1-10,24-26H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3866 kcal/mol

Physical Properties
Molecular Weight: 368.452 g/mol	logS: -4.68092	SlogP: 3.7622	Reactive groups: 0

Topological Properties
Globularity: 0.0539619	Sterimol/B1: 2.51641	Sterimol/B2: 3.22714	Sterimol/B3: 3.28331
Sterimol/B4: 13.6126	Sterimol/L: 15.8961

Surface and Volume Properties
Accessible surface: 684.649	Positive charged surface: 439.17	Negative charged surface: 235.264	Volume: 365.875
Hydrophobic surface: 593.927	Hydrophilic surface: 90.722

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01938456
IBS-ZINC05321918