MMsINC Database Search


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MMsINC code: MMs02790314

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄

SMILES:

Clc1ccccc1C(=O)Nc1cc(OCC)c(NC(=O)CC)cc1OCC

InChI:

InChI=1/C20H23ClN2O4/c1-4-19(24)22-15-11-18(27-6-3)16(12-17(15)26-5-2)23-20(25)13-9-7-8-10-14(13)21/h7-12H,4-6H2,1-3H3,(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.511 kcal/mol

Physical Properties
Molecular Weight: 390.867 g/mol	logS: -5.25556	SlogP: 4.7382	Reactive groups: 0

Topological Properties
Globularity: 0.0409977	Sterimol/B1: 2.58721	Sterimol/B2: 4.04808	Sterimol/B3: 6.03282
Sterimol/B4: 8.502	Sterimol/L: 18.5618

Surface and Volume Properties
Accessible surface: 687.757	Positive charged surface: 448.031	Negative charged surface: 239.726	Volume: 365.875
Hydrophobic surface: 558.077	Hydrophilic surface: 129.68

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.