MMsINC Database Search


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MMsINC code: MMs00238635

Type: Neutral
Formula: C₂₀H₂₀ClNO₂

SMILES:

Clc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)c1ccc(cc1)C

InChI:

InChI=1/C20H20ClNO2/c1-14-2-4-17(5-3-14)20(24)22-12-10-16(11-13-22)19(23)15-6-8-18(21)9-7-15/h2-9,16H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4287 kcal/mol

Physical Properties
Molecular Weight: 341.838 g/mol	logS: -5.04134	SlogP: 4.38352	Reactive groups: 0

Topological Properties
Globularity: 0.0716619	Sterimol/B1: 3.04677	Sterimol/B2: 3.10154	Sterimol/B3: 4.03155
Sterimol/B4: 7.31867	Sterimol/L: 17.6913

Surface and Volume Properties
Accessible surface: 592.637	Positive charged surface: 319.841	Negative charged surface: 272.796	Volume: 327.75
Hydrophobic surface: 531.526	Hydrophilic surface: 61.111

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.