MMsINC Database Search


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MMsINC code: MMs02770901

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₄

SMILES:

Clc1cc(NC(=O)COc2ccc(cc2)\C=N\NC(=O)c2occc2)ccc1

InChI:

InChI=1/C20H16ClN3O4/c21-15-3-1-4-16(11-15)23-19(25)13-28-17-8-6-14(7-9-17)12-22-24-20(26)18-5-2-10-27-18/h1-12H,13H2,(H,23,25)(H,24,26)/b22-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.254 kcal/mol

Physical Properties
Molecular Weight: 397.818 g/mol	logS: -6.07082	SlogP: 3.7144	Reactive groups: 0

Topological Properties
Globularity: 0.00552058	Sterimol/B1: 2.097	Sterimol/B2: 3.89726	Sterimol/B3: 4.40971
Sterimol/B4: 5.30298	Sterimol/L: 23.9943

Surface and Volume Properties
Accessible surface: 696.349	Positive charged surface: 353.486	Negative charged surface: 342.862	Volume: 355.375
Hydrophobic surface: 551.207	Hydrophilic surface: 145.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.