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MMsINC code: MMs01966338

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂

SMILES:

Clc1cc(CNCCN2CCOCC2)c(OCc2ccccc2)cc1

InChI:

InChI=1/C20H25ClN2O2/c21-19-6-7-20(25-16-17-4-2-1-3-5-17)18(14-19)15-22-8-9-23-10-12-24-13-11-23/h1-7,14,22H,8-13,15-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5692 kcal/mol

Physical Properties
Molecular Weight: 360.885 g/mol	logS: -3.86732	SlogP: 3.8736	Reactive groups: 0

Topological Properties
Globularity: 0.0910261	Sterimol/B1: 2.47532	Sterimol/B2: 3.41299	Sterimol/B3: 3.675
Sterimol/B4: 12.5681	Sterimol/L: 15.3982

Surface and Volume Properties
Accessible surface: 670.04	Positive charged surface: 445.212	Negative charged surface: 224.827	Volume: 356.625
Hydrophobic surface: 635.006	Hydrophilic surface: 35.034

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

MMs01966339
IBS-ZINC06703447