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MMsINC code: MMs00797211

Type: Neutral
Formula: C₁₈H₁₉ClN₂O₂

SMILES:

Clc1ccc(cc1)C(=O)NCC(=O)Nc1c(cccc1C)CC

InChI:

InChI=1/C18H19ClN2O2/c1-3-13-6-4-5-12(2)17(13)21-16(22)11-20-18(23)14-7-9-15(19)10-8-14/h4-10H,3,11H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6281 kcal/mol

Physical Properties
Molecular Weight: 330.815 g/mol	logS: -5.09789	SlogP: 3.57929	Reactive groups: 0

Topological Properties
Globularity: 0.0992641	Sterimol/B1: 2.52448	Sterimol/B2: 3.59992	Sterimol/B3: 4.83572
Sterimol/B4: 7.78751	Sterimol/L: 17.5384

Surface and Volume Properties
Accessible surface: 590.589	Positive charged surface: 310.794	Negative charged surface: 279.795	Volume: 317.75
Hydrophobic surface: 495.463	Hydrophilic surface: 95.126

Pharmacophoric Properties
Hydrogen bond donors: 2	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.