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MMsINC code: MMs00641979

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₃

SMILES:

Clc1ccc(OCC(O)CN2CCN(CC2)c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H25ClN2O3/c1-25-19-8-4-17(5-9-19)23-12-10-22(11-13-23)14-18(24)15-26-20-6-2-16(21)3-7-20/h2-9,18,24H,10-15H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.407 kcal/mol

Physical Properties
Molecular Weight: 376.884 g/mol	logS: -3.78587	SlogP: 2.9105	Reactive groups: 0

Topological Properties
Globularity: 0.0196809	Sterimol/B1: 2.52099	Sterimol/B2: 3.35263	Sterimol/B3: 3.61983
Sterimol/B4: 5.92609	Sterimol/L: 23.3987

Surface and Volume Properties
Accessible surface: 668.227	Positive charged surface: 437.417	Negative charged surface: 230.809	Volume: 362.375
Hydrophobic surface: 597.048	Hydrophilic surface: 71.179

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

MMs00641980
CHEMBRIDGE-ZINC00719705