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MMsINC code: MMs03151125

Type: Neutral
Formula: C₂₂H₂₂ClFN₂O₂

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)CNCCc1ccccc1F

InChI:

InChI=1/C22H22ClFN2O2/c1-27-21-12-16(13-25-11-10-18-4-2-3-5-19(18)24)6-8-20(21)28-15-17-7-9-22(23)26-14-17/h2-9,12,14,25H,10-11,13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4188 kcal/mol

Physical Properties
Molecular Weight: 400.881 g/mol	logS: -4.9058	SlogP: 5.32677	Reactive groups: 0

Topological Properties
Globularity: 0.0331213	Sterimol/B1: 2.3541	Sterimol/B2: 3.34698	Sterimol/B3: 4.00103
Sterimol/B4: 7.80636	Sterimol/L: 23.6456

Surface and Volume Properties
Accessible surface: 716.435	Positive charged surface: 430.568	Negative charged surface: 285.868	Volume: 380
Hydrophobic surface: 653.615	Hydrophilic surface: 62.82

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03151126
PUBCHEM-ZINC04670895