MMsINC Database Search


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MMsINC code: MMs00653373

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₂

SMILES:

Clc1ccccc1C(=O)Nc1ccc(cc1)C(=O)N1CCCC1

InChI:

InChI=1/C18H17ClN2O2/c19-16-6-2-1-5-15(16)17(22)20-14-9-7-13(8-10-14)18(23)21-11-3-4-12-21/h1-2,5-10H,3-4,11-12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.646 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -4.68168	SlogP: 3.8283	Reactive groups: 0

Topological Properties
Globularity: 0.0167111	Sterimol/B1: 2.46313	Sterimol/B2: 3.31095	Sterimol/B3: 4.16407
Sterimol/B4: 5.64579	Sterimol/L: 17.9787

Surface and Volume Properties
Accessible surface: 563.841	Positive charged surface: 325.022	Negative charged surface: 238.82	Volume: 302.75
Hydrophobic surface: 498.737	Hydrophilic surface: 65.104

Pharmacophoric Properties
Hydrogen bond donors: 1	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.