MMsINC Database Search


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MMsINC code: MMs00544801

Type: Neutral
Formula: C₂₃H₁₉ClN₂O

SMILES:

Clc1ccc(cc1)\C=C\c1nc2c(n1CCOc1ccccc1)cccc2

InChI:

InChI=1/C23H19ClN2O/c24-19-13-10-18(11-14-19)12-15-23-25-21-8-4-5-9-22(21)26(23)16-17-27-20-6-2-1-3-7-20/h1-15H,16-17H2/b15-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6881 kcal/mol

Physical Properties
Molecular Weight: 374.871 g/mol	logS: -6.3567	SlogP: 6.2055	Reactive groups: 0

Topological Properties
Globularity: 0.0877756	Sterimol/B1: 2.44696	Sterimol/B2: 3.16854	Sterimol/B3: 4.78199
Sterimol/B4: 12.0048	Sterimol/L: 15.5691

Surface and Volume Properties
Accessible surface: 682.45	Positive charged surface: 339.719	Negative charged surface: 342.731	Volume: 365.25
Hydrophobic surface: 655.926	Hydrophilic surface: 26.524

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.