MMsINC Database Search


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MMsINC code: MMs00549120

Type: Tautomer
Formula: C₂₀H₂₂ClN₃O₃

SMILES:

Clc1cc(C(=O)NN\C(=C\C(=O)Nc2c(cc(cc2C)C)C)\C)c(O)cc1

InChI:

InChI=1/C20H22ClN3O3/c1-11-7-12(2)19(13(3)8-11)22-18(26)9-14(4)23-24-20(27)16-10-15(21)5-6-17(16)25/h5-10,23,25H,1-4H3,(H,22,26)(H,24,27)/b14-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.064 kcal/mol

Physical Properties
Molecular Weight: 387.867 g/mol	logS: -4.97066	SlogP: 3.74776	Reactive groups: 0

Topological Properties
Globularity: 0.0546195	Sterimol/B1: 4.13306	Sterimol/B2: 4.47734	Sterimol/B3: 5.36554
Sterimol/B4: 5.98012	Sterimol/L: 19.2644

Surface and Volume Properties
Accessible surface: 674.984	Positive charged surface: 361.013	Negative charged surface: 313.971	Volume: 361
Hydrophobic surface: 558.62	Hydrophilic surface: 116.364

Pharmacophoric Properties
Hydrogen bond donors: 4	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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Parent related molecule:

MMs00549119
CHEMBLOCK-ZINC04358536