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MMsINC code: MMs00386948

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

ClCCC(=O)N(Cc1ccc(OC)cc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C20H20ClN3O3/c1-27-15-8-6-14(7-9-15)12-24(19(25)10-11-21)13-18-22-17-5-3-2-4-16(17)20(26)23-18/h2-9H,10-13H2,1H3,(H,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2179 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -4.72351	SlogP: 3.3927	Reactive groups: 1

Topological Properties
Globularity: 0.0809941	Sterimol/B1: 2.79433	Sterimol/B2: 3.57284	Sterimol/B3: 3.98187
Sterimol/B4: 9.8784	Sterimol/L: 17.9694

Surface and Volume Properties
Accessible surface: 641.786	Positive charged surface: 379.508	Negative charged surface: 262.278	Volume: 355.75
Hydrophobic surface: 452.083	Hydrophilic surface: 189.703

Pharmacophoric Properties
Hydrogen bond donors: 1	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.