MMsINC Database Search


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MMsINC code: MMs00892445

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃

SMILES:

Clc1cc(-n2c3c(nc2)cc(cc3)C(=O)NCCCOC)c(OC)cc1

InChI:

InChI=1/C19H20ClN3O3/c1-25-9-3-8-21-19(24)13-4-6-16-15(10-13)22-12-23(16)17-11-14(20)5-7-18(17)26-2/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5029 kcal/mol

Physical Properties
Molecular Weight: 373.84 g/mol	logS: -4.79766	SlogP: 3.4538	Reactive groups: 0

Topological Properties
Globularity: 0.0527338	Sterimol/B1: 3.20094	Sterimol/B2: 4.7665	Sterimol/B3: 4.89981
Sterimol/B4: 6.43991	Sterimol/L: 19.7987

Surface and Volume Properties
Accessible surface: 660.562	Positive charged surface: 442.298	Negative charged surface: 218.264	Volume: 347.875
Hydrophobic surface: 576.9	Hydrophilic surface: 83.662

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.