MMsINC Database Search


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MMsINC code: MMs00638547

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₄

SMILES:

Clc1cc(N2C(=O)/C(/NC2=O)=C\c2c3c(n(c2)CC(OC)=O)cccc3)ccc1

InChI:

InChI=1/C21H16ClN3O4/c1-29-19(26)12-24-11-13(16-7-2-3-8-18(16)24)9-17-20(27)25(21(28)23-17)15-6-4-5-14(22)10-15/h2-11H,12H2,1H3,(H,23,28)/b17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5861 kcal/mol

Physical Properties
Molecular Weight: 409.829 g/mol	logS: -5.52399	SlogP: 3.8314	Reactive groups: 1

Topological Properties
Globularity: 0.105431	Sterimol/B1: 2.46057	Sterimol/B2: 2.51067	Sterimol/B3: 6.18234
Sterimol/B4: 9.58154	Sterimol/L: 16.2471

Surface and Volume Properties
Accessible surface: 656.684	Positive charged surface: 359.656	Negative charged surface: 291.044	Volume: 359.25
Hydrophobic surface: 530.273	Hydrophilic surface: 126.411

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules: no related molecules available.