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MMsINC code: MMs03057808

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₂

SMILES:

Clc1cc(C(N2CCNCC2)c2ccccc2OCC)c(OC)cc1

InChI:

InChI=1/C20H25ClN2O2/c1-3-25-19-7-5-4-6-16(19)20(23-12-10-22-11-13-23)17-14-15(21)8-9-18(17)24-2/h4-9,14,20,22H,3,10-13H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.662 kcal/mol

Physical Properties
Molecular Weight: 360.885 g/mol	logS: -4.10227	SlogP: 3.8374	Reactive groups: 0

Topological Properties
Globularity: 0.305333	Sterimol/B1: 3.91448	Sterimol/B2: 4.7256	Sterimol/B3: 6.93709
Sterimol/B4: 7.23733	Sterimol/L: 13.6906

Surface and Volume Properties
Accessible surface: 588.173	Positive charged surface: 402.383	Negative charged surface: 185.79	Volume: 348.875
Hydrophobic surface: 532.847	Hydrophilic surface: 55.326

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

MMs03057809
PUBCHEM-ZINC03725464