MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03156787

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₄

SMILES:

Clc1ccc(N2C(=O)/C(/NC2=O)=C\c2c3c(n(c2)CC(OC)=O)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8976 kcal/mol

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

Topological Properties
Globularity: 0.102871	Sterimol/B1: 2.46254	Sterimol/B2: 2.51226	Sterimol/B3: 5.43806
Sterimol/B4: 9.59928	Sterimol/L: 16.4136

Surface and Volume Properties
Accessible surface: 656.732	Positive charged surface: 361.937	Negative charged surface: 289.153	Volume: 359.375
Hydrophobic surface: 530.824	Hydrophilic surface: 125.908

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.