MMsINC Database Search


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MMsINC code: MMs00908916

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₃

SMILES:

Clc1cc2c(N(CC(=O)NCCOC)C(=O)CN=C2c2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.022 kcal/mol

Physical Properties
Molecular Weight: 385.851 g/mol	logS: -4.8469	SlogP: 2.2866	Reactive groups: 0

Topological Properties
Globularity: 0.0917534	Sterimol/B1: 2.34436	Sterimol/B2: 4.53349	Sterimol/B3: 6.2645
Sterimol/B4: 6.47771	Sterimol/L: 18.3278

Surface and Volume Properties
Accessible surface: 639.375	Positive charged surface: 404.305	Negative charged surface: 235.071	Volume: 356.125
Hydrophobic surface: 552.2	Hydrophilic surface: 87.175

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.