MMsINC Database Search


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MMsINC code: MMs00670128

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₃

SMILES:

Clc1cc(cc(Cl)c1OCC)C(=O)N1CCN(CC1)c1ccccc1OC

InChI:

InChI=1/C20H22Cl2N2O3/c1-3-27-19-15(21)12-14(13-16(19)22)20(25)24-10-8-23(9-11-24)17-6-4-5-7-18(17)26-2/h4-7,12-13H,3,8-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=175.314 kcal/mol

Physical Properties
Molecular Weight: 409.313 g/mol	logS: -5.19216	SlogP: 4.3631	Reactive groups: 0

Topological Properties
Globularity: 0.108773	Sterimol/B1: 2.55444	Sterimol/B2: 4.5374	Sterimol/B3: 4.99037
Sterimol/B4: 7.64838	Sterimol/L: 17.6439

Surface and Volume Properties
Accessible surface: 667.477	Positive charged surface: 410.653	Negative charged surface: 256.824	Volume: 371.25
Hydrophobic surface: 586.797	Hydrophilic surface: 80.68

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.