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MMsINC code: MMs00935486

Type: Neutral
Formula: C₂₂H₂₆ClN₃O₃

SMILES:

Clc1ccc(cc1)Cn1c2cc(oc2cc1C(=O)NCCCN1CCOCC1)C

InChI:

InChI=1/C22H26ClN3O3/c1-16-13-19-21(29-16)14-20(26(19)15-17-3-5-18(23)6-4-17)22(27)24-7-2-8-25-9-11-28-12-10-25/h3-6,13-14H,2,7-12,15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.636 kcal/mol

Physical Properties
Molecular Weight: 415.921 g/mol	logS: -4.64201	SlogP: 3.96292	Reactive groups: 0

Topological Properties
Globularity: 0.0727933	Sterimol/B1: 3.52103	Sterimol/B2: 4.7773	Sterimol/B3: 5.52208
Sterimol/B4: 7.31639	Sterimol/L: 19.4154

Surface and Volume Properties
Accessible surface: 692.788	Positive charged surface: 445.098	Negative charged surface: 247.69	Volume: 392.75
Hydrophobic surface: 615.109	Hydrophilic surface: 77.679

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00935487
CHEMDIV-ZINC04436453