MMsINC Database Search


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MMsINC code: MMs00183259

Type: Neutral
Formula: C₂₁H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)-c1oc(cc1)\C=N\c1ccc(N2CCOCC2)cc1

InChI:

InChI=1/C21H19ClN2O2/c22-17-3-1-16(2-4-17)21-10-9-20(26-21)15-23-18-5-7-19(8-6-18)24-11-13-25-14-12-24/h1-10,15H,11-14H2/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.036 kcal/mol

Physical Properties
Molecular Weight: 366.848 g/mol	logS: -6.40955	SlogP: 5.1872	Reactive groups: 0

Topological Properties
Globularity: 0.0143096	Sterimol/B1: 2.68879	Sterimol/B2: 3.31954	Sterimol/B3: 3.36683
Sterimol/B4: 6.42752	Sterimol/L: 20.9328

Surface and Volume Properties
Accessible surface: 650.951	Positive charged surface: 391.076	Negative charged surface: 259.876	Volume: 348.875
Hydrophobic surface: 597.112	Hydrophilic surface: 53.839

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.