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MMsINC code: MMs00428726

Type: Ionized
Formula: C₂₂H₂₄ClN₂O₃+

SMILES:

Clc1cc(cc(OC)c1OCc1cccnc1)C[NH2+]CC(O)c1ccccc1

InChI:

InChI=1/C22H23ClN2O3/c1-27-21-11-17(13-25-14-20(26)18-7-3-2-4-8-18)10-19(23)22(21)28-15-16-6-5-9-24-12-16/h2-12,20,25-26H,13-15H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6122 kcal/mol

Physical Properties
Molecular Weight: 399.898 g/mol	logS: -4.01116	SlogP: 3.7479	Reactive groups: 0

Topological Properties
Globularity: 0.0320453	Sterimol/B1: 2.07646	Sterimol/B2: 2.91771	Sterimol/B3: 3.96098
Sterimol/B4: 8.31509	Sterimol/L: 22.3952

Surface and Volume Properties
Accessible surface: 708.399	Positive charged surface: 471.962	Negative charged surface: 236.437	Volume: 387.875
Hydrophobic surface: 616.47	Hydrophilic surface: 91.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs00428725
ASINEX-ZINC04999725