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MMsINC code: MMs03151126

Type: Ionized
Formula: C₂₂H₂₃ClFN₂O₂+

SMILES:

Clc1ncc(cc1)COc1ccc(cc1OC)C[NH2+]CCc1ccccc1F

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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5045 kcal/mol

Physical Properties
Molecular Weight: 401.889 g/mol	logS: -4.88141	SlogP: 4.30057	Reactive groups: 0

Topological Properties
Globularity: 0.032639	Sterimol/B1: 2.27826	Sterimol/B2: 2.82568	Sterimol/B3: 4.56989
Sterimol/B4: 7.52497	Sterimol/L: 23.6414

Surface and Volume Properties
Accessible surface: 721.851	Positive charged surface: 448.245	Negative charged surface: 273.606	Volume: 386.375
Hydrophobic surface: 656.064	Hydrophilic surface: 65.787

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:

MMs03151125
PUBCHEM-ZINC04670895