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MMsINC code: MMs01867793

Type: Neutral
Formula: C₂₂H₂₃ClN₂O₃

SMILES:

Clc1ccc(cc1)C1=COc2c(ccc(O)c2CN2CCN(CC2)CC)C1=O

InChI:

InChI=1/C22H23ClN2O3/c1-2-24-9-11-25(12-10-24)13-18-20(26)8-7-17-21(27)19(14-28-22(17)18)15-3-5-16(23)6-4-15/h3-8,14,26H,2,9-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.578 kcal/mol

Physical Properties
Molecular Weight: 398.89 g/mol	logS: -4.87701	SlogP: 4.0657	Reactive groups: 1

Topological Properties
Globularity: 0.126512	Sterimol/B1: 2.22009	Sterimol/B2: 2.37996	Sterimol/B3: 5.19953
Sterimol/B4: 9.72799	Sterimol/L: 16.8435

Surface and Volume Properties
Accessible surface: 647.444	Positive charged surface: 403.188	Negative charged surface: 244.256	Volume: 372
Hydrophobic surface: 541.594	Hydrophilic surface: 105.85

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

MMs01867794
IBS-ZINC02448748