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MMsINC code: MMs00437086

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃

SMILES:

Clc1cc(OCC(O)CN2CCN(CC2)C(=O)c2ccccc2)ccc1

InChI:

InChI=1/C20H23ClN2O3/c21-17-7-4-8-19(13-17)26-15-18(24)14-22-9-11-23(12-10-22)20(25)16-5-2-1-3-6-16/h1-8,13,18,24H,9-12,14-15H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.392 kcal/mol

Physical Properties
Molecular Weight: 374.868 g/mol	logS: -3.84822	SlogP: 2.5377	Reactive groups: 0

Topological Properties
Globularity: 0.0487142	Sterimol/B1: 2.43626	Sterimol/B2: 3.72094	Sterimol/B3: 4.21235
Sterimol/B4: 7.49619	Sterimol/L: 19.1414

Surface and Volume Properties
Accessible surface: 658.133	Positive charged surface: 392.314	Negative charged surface: 265.82	Volume: 355.5
Hydrophobic surface: 575.846	Hydrophilic surface: 82.287

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

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Ions/Tautomers related molecules

MMs00437087
ASINEX-ZINC05018073