MMsINC Database Search


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MMsINC code: MMs01161339

Type: Neutral
Formula: C₂₀H₁₉Cl₂N₃O₂

SMILES:

Clc1ccccc1-c1nn(c(c1)C(=O)NCCCOC)-c1ccc(Cl)cc1

InChI:

InChI=1/C20H19Cl2N3O2/c1-27-12-4-11-23-20(26)19-13-18(16-5-2-3-6-17(16)22)24-25(19)15-9-7-14(21)8-10-15/h2-3,5-10,13H,4,11-12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6503 kcal/mol

Physical Properties
Molecular Weight: 404.297 g/mol	logS: -6.04601	SlogP: 4.6124	Reactive groups: 0

Topological Properties
Globularity: 0.0227052	Sterimol/B1: 2.91365	Sterimol/B2: 2.9292	Sterimol/B3: 5.10077
Sterimol/B4: 10.7442	Sterimol/L: 18.1011

Surface and Volume Properties
Accessible surface: 674.657	Positive charged surface: 378.585	Negative charged surface: 296.072	Volume: 367.125
Hydrophobic surface: 620.649	Hydrophilic surface: 54.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.