MMsINC Database Search


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MMsINC code: MMs00869336

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(NCCCOC(=O)CC)c2c(n1)cccc2

InChI:

InChI=1/C20H20ClN3O2/c1-2-18(25)26-13-5-12-22-20-16-6-3-4-7-17(16)23-19(24-20)14-8-10-15(21)11-9-14/h3-4,6-11H,2,5,12-13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2053 kcal/mol

Physical Properties
Molecular Weight: 369.852 g/mol	logS: -6.48116	SlogP: 4.7054	Reactive groups: 1

Topological Properties
Globularity: 0.00839907	Sterimol/B1: 2.37559	Sterimol/B2: 2.37569	Sterimol/B3: 7.373
Sterimol/B4: 7.90144	Sterimol/L: 18.3294

Surface and Volume Properties
Accessible surface: 669.605	Positive charged surface: 383.299	Negative charged surface: 275.49	Volume: 349.875
Hydrophobic surface: 565.625	Hydrophilic surface: 103.98

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.