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MMsINC code: MMs00339487

Type: Ionized
Formula: C₂₂H₂₈ClN₂O₄+

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OC)C(=O)NCCC[NH+]1CCOCC1

InChI:

InChI=1/C22H27ClN2O4/c1-27-21-15-18(22(26)24-9-2-10-25-11-13-28-14-12-25)5-8-20(21)29-16-17-3-6-19(23)7-4-17/h3-8,15H,2,9-14,16H2,1H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9853 kcal/mol

Physical Properties
Molecular Weight: 419.929 g/mol	logS: -4.50071	SlogP: 2.229	Reactive groups: 0

Topological Properties
Globularity: 0.0483494	Sterimol/B1: 2.10181	Sterimol/B2: 4.53578	Sterimol/B3: 4.73632
Sterimol/B4: 8.06795	Sterimol/L: 24.0642

Surface and Volume Properties
Accessible surface: 748.662	Positive charged surface: 529.281	Negative charged surface: 219.381	Volume: 405.375
Hydrophobic surface: 655.336	Hydrophilic surface: 93.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs00339486
ASINEX-ZINC04475548