MMsINC Database Search


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

MMsINC code: MMs00982421

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1cc(C(=O)Nc2cc(-c3oc4cccnc4n3)c(cc2)C)c(OC)cc1

InChI:

InChI=1/C21H16ClN3O3/c1-12-5-7-14(24-20(26)16-10-13(22)6-8-17(16)27-2)11-15(12)21-25-19-18(28-21)4-3-9-23-19/h3-11H,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.216 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -8.38061	SlogP: 5.11252	Reactive groups: 0

Topological Properties
Globularity: 0.0364682	Sterimol/B1: 2.58268	Sterimol/B2: 3.13347	Sterimol/B3: 4.49088
Sterimol/B4: 8.69228	Sterimol/L: 17.6498

Surface and Volume Properties
Accessible surface: 649.993	Positive charged surface: 378.216	Negative charged surface: 271.777	Volume: 351.25
Hydrophobic surface: 563.074	Hydrophilic surface: 86.919

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.