MMsINC Database Search


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MMsINC code: MMs01126509

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₂

SMILES:

Clc1cc(NC(=O)N(Cc2occc2)CCc2ccccc2)ccc1

InChI:

InChI=1/C20H19ClN2O2/c21-17-8-4-9-18(14-17)22-20(24)23(15-19-10-5-13-25-19)12-11-16-6-2-1-3-7-16/h1-10,13-14H,11-12,15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4637 kcal/mol

Physical Properties
Molecular Weight: 354.837 g/mol	logS: -5.40533	SlogP: 5.47617	Reactive groups: 0

Topological Properties
Globularity: 0.0924092	Sterimol/B1: 3.78171	Sterimol/B2: 4.15454	Sterimol/B3: 4.33509
Sterimol/B4: 8.25085	Sterimol/L: 16.2632

Surface and Volume Properties
Accessible surface: 625.777	Positive charged surface: 308.623	Negative charged surface: 317.154	Volume: 340.75
Hydrophobic surface: 590.387	Hydrophilic surface: 35.39

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.