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MMsINC code: MMs00427425

Type: Ionized
Formula: C₂₂H₂₃ClFN₂O₂+

SMILES:

Clc1cc(cc(OCC)c1OCc1ccc(F)cc1)C[NH2+]Cc1ncccc1

InChI:

InChI=1/C22H22ClFN2O2/c1-2-27-21-12-17(13-25-14-19-5-3-4-10-26-19)11-20(23)22(21)28-15-16-6-8-18(24)9-7-16/h3-12,25H,2,13-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.203 kcal/mol

Physical Properties
Molecular Weight: 401.889 g/mol	logS: -4.98881	SlogP: 4.9146	Reactive groups: 0

Topological Properties
Globularity: 0.065323	Sterimol/B1: 2.39176	Sterimol/B2: 2.96738	Sterimol/B3: 5.18425
Sterimol/B4: 9.34092	Sterimol/L: 20.511

Surface and Volume Properties
Accessible surface: 707.838	Positive charged surface: 435.897	Negative charged surface: 271.942	Volume: 386.25
Hydrophobic surface: 643.739	Hydrophilic surface: 64.099

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00427424
ASINEX-ZINC04998078