MMsINC Database Search


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MMsINC code: MMs00158966

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₃

SMILES:

Clc1ccc(cc1)C(=O)C1C(N(CC(C)C)C(=O)C1=O)c1cccnc1

InChI:

InChI=1/C20H19ClN2O3/c1-12(2)11-23-17(14-4-3-9-22-10-14)16(19(25)20(23)26)18(24)13-5-7-15(21)8-6-13/h3-10,12,16-17H,11H2,1-2H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.251 kcal/mol

Physical Properties
Molecular Weight: 370.836 g/mol	logS: -3.96784	SlogP: 3.438	Reactive groups: 0

Topological Properties
Globularity: 0.136707	Sterimol/B1: 2.28134	Sterimol/B2: 3.7415	Sterimol/B3: 4.0952
Sterimol/B4: 9.78307	Sterimol/L: 16.661

Surface and Volume Properties
Accessible surface: 602.22	Positive charged surface: 315.831	Negative charged surface: 286.388	Volume: 340.875
Hydrophobic surface: 465.738	Hydrophilic surface: 136.482

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00158970 ASINEX-ZINC00779035	MMs00158967 ASINEX-ZINC00779035	MMs00158968 ASINEX-ZINC00779035
MMs00158969 ASINEX-ZINC00779035